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

C14H12ClN3 — CID 178146697

IUPAC4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile
SMILESC=C(C#N)CCc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C14H12ClN3/c1-10(7-16)2-3-11-4-5-13(15)6-14(11)12-8-17-18-9-12/h4-6,8-9H,1-3H2,(H,17,18)
InChIKeyVUXJJVMBWIGEFR-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.74
Rot. Bonds4

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

4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile (PubChem CID 178146697) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile.

Molecular Properties

Compound Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile
PubChem CID178146697
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile
SMILESC=C(C#N)CCc1ccc(Cl)cc1-c1cn[nH]c1
InChIInChI=1S/C14H12ClN3/c1-10(7-16)2-3-11-4-5-13(15)6-14(11)12-8-17-18-9-12/h4-6,8-9H,1-3H2,(H,17,18)
InChIKeyVUXJJVMBWIGEFR-UHFFFAOYSA-N
XLogP3.74
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-chlorophenyl)-4-(1H-pyrazol-4-yl)phenyl]methoxy]ethanamine
CID 71149486
2,3-bis(1H-pyrazol-4-yl)benzonitrile
CID 141438727
9-chloro-4-(1H-pyrazol-4-yl)-2H-phenanthridin-6-one
CID 91379259
6-chloro-2-(1H-pyrazol-4-yl)quinoline
CID 164550174
3-amino-1-(4-chlorophenyl)-1-[3-fluoro-4-(1H-pyrazol-4-yl)phenyl]propan-1-ol
CID 15603477
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
4-(1H-pyrazol-4-yl)-1H-pyrazole
CID 2422340
4-[3,6,8-tris(1H-pyrazol-4-yl)pyren-1-yl]-1H-pyrazole
CID 156698831
3-chloro-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-[4-(1H-pyrazol-4-yl)-1,3-benzoxazol-2-yl]propan-2-yl]benzamide
CID 170452486
4-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole
CID 118191758
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214
1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]propan-1-ol
CID 151696156

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile?
The IUPAC name of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile (CID 178146697) is 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile.
What is the SMILES notation for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile?
The canonical SMILES for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile is C=C(C#N)CCc1ccc(Cl)cc1-c1cn[nH]c1.
What is the InChIKey of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile?
The InChIKey is VUXJJVMBWIGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c1-10(7-16)2-3-11-4-5-13(15)6-14(11)12-8-17-18-9-12/h4-6,8-9H,1-3H2,(H,17,18).
What are the key properties of 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile?
4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile has a molecular weight of 257.72 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-2-(1H-pyrazol-4-yl)phenyl]-2-methylidenebutanenitrile is sourced from PubChem (CID 178146697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).