4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile

C19H21ClN4O — CID 178146735

IUPAC4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)CC(O)c1ccc(Cl)cc1-c1cnn(C2CCNCC2)c1
InChIInChI=1S/C19H21ClN4O/c1-13(10-21)8-19(25)17-3-2-15(20)9-18(17)14-11-23-24(12-14)16-4-6-22-7-5-16/h2-3,9,11-12,16,19,22,25H,1,4-8H2
InChIKeyBJKFDFMTMPBPAO-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.63
Rot. Bonds5

About 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile

4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile (PubChem CID 178146735) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile
PubChem CID178146735
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile
SMILESC=C(C#N)CC(O)c1ccc(Cl)cc1-c1cnn(C2CCNCC2)c1
InChIInChI=1S/C19H21ClN4O/c1-13(10-21)8-19(25)17-3-2-15(20)9-18(17)14-11-23-24(12-14)16-4-6-22-7-5-16/h2-3,9,11-12,16,19,22,25H,1,4-8H2
InChIKeyBJKFDFMTMPBPAO-UHFFFAOYSA-N
XLogP3.63
TPSA73.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-2-(1-methylpyrazol-4-yl)phenyl]-3,4-dihydroxy-2-methylidenebutanenitrile
CID 178146760
(E)-3-(2,4-dichlorophenyl)-3-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enenitrile
CID 174729706
3-chloro-5-(1-cyclopropylpyrazol-4-yl)benzonitrile
CID 172990998
4-(4-chloropyrazol-1-yl)piperidine;hydrochloride
CID 71758511
methyl 4-[4-chloro-2-(1-iodopyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanoate
CID 178146699
2-[(2,4-dichlorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyridine
CID 150865455
methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076488
3-[5-(2,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
CID 118110202
4-[4-[(3-chlorophenyl)methoxy]pyrazol-1-yl]piperidine
CID 163407517
2-[3-(1-cyclohexylpyrazol-4-yl)-4-fluorophenyl]acetonitrile
CID 175670119
4-[4-[2-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine
CID 166611106
methyl (2S)-5-(4-chloro-2-cyanophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylate;2,2,2-trifluoroacetic acid
CID 172780736

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile?
The IUPAC name of 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile (CID 178146735) is 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile.
What is the SMILES notation for 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile?
The canonical SMILES for 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile is C=C(C#N)CC(O)c1ccc(Cl)cc1-c1cnn(C2CCNCC2)c1.
What is the InChIKey of 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile?
The InChIKey is BJKFDFMTMPBPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-13(10-21)8-19(25)17-3-2-15(20)9-18(17)14-11-23-24(12-14)16-4-6-22-7-5-16/h2-3,9,11-12,16,19,22,25H,1,4-8H2.
What are the key properties of 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile?
4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile has a molecular weight of 356.86 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1-piperidin-4-ylpyrazol-4-yl)phenyl]-4-hydroxy-2-methylidenebutanenitrile is sourced from PubChem (CID 178146735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).