4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile

C16H14ClN3O2 — CID 178146747

IUPAC4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)CC(O)c1ccc(Cl)cc1-c1cnn(CC=O)c1
InChIInChI=1S/C16H14ClN3O2/c1-11(8-18)6-16(22)14-3-2-13(17)7-15(14)12-9-19-20(10-12)4-5-21/h2-3,5,7,9-10,16,22H,1,4,6H2
InChIKeyIZAWRMHKECQUEO-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.91
Rot. Bonds6

About 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile

4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile (PubChem CID 178146747) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile
PubChem CID178146747
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)CC(O)c1ccc(Cl)cc1-c1cnn(CC=O)c1
InChIInChI=1S/C16H14ClN3O2/c1-11(8-18)6-16(22)14-3-2-13(17)7-15(14)12-9-19-20(10-12)4-5-21/h2-3,5,7,9-10,16,22H,1,4,6H2
InChIKeyIZAWRMHKECQUEO-UHFFFAOYSA-N
XLogP2.91
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile
CID 178146735
4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146760
methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate
CID 178146699
2-(4-phenylpyrazol-1-yl)acetaldehyde
CID 62770102
4-(2-bromo-4-chlorophenyl)-1-(2,2,2-trifluoroethyl)pyrazole
CID 135205319
3-(2,4-dichlorophenyl)-3-hydroxypropanal
CID 114795177
2-(1-ethylpyrazol-4-yl)-4,5-difluorobenzaldehyde
CID 172909498
6-chloro-5-[1-(2-hydroxy-3-methylbutyl)pyrazol-4-yl]pyridine-2-carbonitrile
CID 147743300
(Z,4E)-2-[(2S)-2-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-2-hydroxyethyl]-4-[5-[4,5-dichloro-2-(1-methylpyrazol-4-yl)phenyl]-4-methyl-2-oxooxolan-3-ylidene]but-2-enoic acid
CID 178146812
4-(4-chloro-2-methylphenyl)-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146743
1-(2,4-dichlorophenyl)-3-methylidenepentan-1-ol
CID 115817552
4-[6-amino-5-cyano-4-(1-prop-2-enylpyrazol-4-yl)-2-pyridinyl]benzoic acid
CID 56876008

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile?
The IUPAC name of 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile (CID 178146747) is 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile.
What is the SMILES notation for 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile?
The canonical SMILES for 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile is C=C(C#N)CC(O)c1ccc(Cl)cc1-c1cnn(CC=O)c1.
What is the InChIKey of 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile?
The InChIKey is IZAWRMHKECQUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-11(8-18)6-16(22)14-3-2-13(17)7-15(14)12-9-19-20(10-12)4-5-21/h2-3,5,7,9-10,16,22H,1,4,6H2.
What are the key properties of 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile?
4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile has a molecular weight of 315.76 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-[1-(2-oxoethyl)pyrazol-4-yl]phenyl]-4-hydroxy-2-methylidenebutanenitrile is sourced from PubChem (CID 178146747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).