5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1H-pyrazole

Formula:C13H12N2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1H-pyrazole is a drug-like molecule.

MolName	5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1H-pyrazole
MolecularFormula	C13H12N2
Smiles	C(/C=C/c1ccccc1)=C/c1ccn[nH]1
InChI	InChI=1S/C13H12N2/c1-2-6-12(7-3-1)8-4-5-9-13-10-11-14-15-13/h1-11H,(H,14,15)
InChIK	FFTZWJNNDVASCO-UHFFFAOYSA-N
TotalMolweight	196.252
Molweight	196.252
MonoisotopicMass	196.100048
CLogP	2.4708
CLogS	-2.661
H Acceptors	2
H Donors	1
TotalSurfaceArea	174.35
Relative PSA	0.14316
PolarSurfaceArea	28.68
Druglikeness	3.0923
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Nasty Functions
Shape Index	0.73333
Fragments	1
Non HAtoms	15
NonCHAtoms	2
Electronegative Atoms	2
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Symmetricatoms	2
Aromatic Nitrogens	2
StereoCon

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