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C16H10N4OClF3 | Cheminformatics
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4-[(E)-2-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

Molecular Formula : C16H10N4OClF3 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |
4-[(E)-2-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one is a drug-like molecule.

MolName : 4-[(E)-2-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one

MolecularFormula : C16H10N4OClF3

Smiles : O=C1N=C(/C=C/c2c(-c(cc3)ccc3Cl)[nH]nc2)C=C(C(F)(F)F)N1

InChI : InChI=1S/C16H10ClF3N4O/c17-11-4-1-9(2-5-11)14-10(8-21-24-14)3-6-12-7-13(16(18,19)20)23-15(25)22-12/h1-8H,(H,21,24)(H,22,23,25)

InChIK : NONZLGKVZLPYQD-UHFFFAOYSA-N

TotalMolweight : 366.729

Molweight : 366.729

MonoisotopicMass : 366.049522

CLogP : 3.076

CLogS : -5.386

H Acceptors : 5

H Donors : 2

TotalSurfaceArea : 256.12

Relative PSA : 0.23805

PolarSurfaceArea : 70.14

Druglikeness : -3.2945

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.56

Fragments : 1

Non HAtoms : 25

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 4

Rings Closures : 3

Small Rings : 3

Aromatic Rings : 2

Aromatic Atoms : 11

Sp3Atoms : 1

Symmetricatoms : 4

Amides : 1

Aromatic Nitrogens : 2

BasicNitrogens : 1

StereoCon :

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1 - 4-[(E)-2-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
2 - 4-[(E)-2-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
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