(Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

C18H12ClN3 — CID 6195991

IUPAC(Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3/c19-17-8-6-13(7-9-17)15(11-20)10-16-12-21-22-18(16)14-4-2-1-3-5-14/h1-10,12H,(H,21,22)/b15-10+
InChIKeyAQHWPUKVXVDPEV-XNTDXEJSSA-N
MW305.77 g/mol
LogP4.79
Rot. Bonds3

About (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (PubChem CID 6195991) has the molecular formula C18H12ClN3 and a molecular weight of 305.77 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
PubChem CID6195991
Molecular FormulaC18H12ClN3
Molecular Weight305.77 g/mol
Exact Mass305.07
IUPAC Name(Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN3/c19-17-8-6-13(7-9-17)15(11-20)10-16-12-21-22-18(16)14-4-2-1-3-5-14/h1-10,12H,(H,21,22)/b15-10+
InChIKeyAQHWPUKVXVDPEV-XNTDXEJSSA-N
XLogP4.79
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 54.79
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

(E)-2-(4-oxo-3H-quinazolin-2-yl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 135782234
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile
CID 4704660
2-(4-chlorophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2952464
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 17380878
2,3-bis(4-chlorophenyl)prop-2-enenitrile
CID 19419
(E)-2-(3,4-dimethoxyphenyl)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enenitrile
CID 18807161
(E)-2-methyl-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 170873018
2-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene]propanedinitrile
CID 17373237
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile (CID 6195991) is (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
The InChIKey is AQHWPUKVXVDPEV-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H12ClN3/c19-17-8-6-13(7-9-17)15(11-20)10-16-12-21-22-18(16)14-4-2-1-3-5-14/h1-10,12H,(H,21,22)/b15-10+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile has a molecular weight of 305.77 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 6195991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).