(Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile

C22H15ClN4 — CID 135968258

IUPAC(Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C22H15ClN4/c23-18-10-8-16(9-11-18)21-14-22(17(15-24)13-19-5-4-12-25-19)27(26-21)20-6-2-1-3-7-20/h1-14,25H/b17-13+
InChIKeyFEOUVUKHTREKFD-GHRIWEEISA-N
MW370.84 g/mol
LogP5.58
Rot. Bonds4

About (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile

(Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile (PubChem CID 135968258) has the molecular formula C22H15ClN4 and a molecular weight of 370.84 g/mol. Its IUPAC name is (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile
PubChem CID135968258
Molecular FormulaC22H15ClN4
Molecular Weight370.84 g/mol
Exact Mass370.10
IUPAC Name(Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc[nH]1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1
InChIInChI=1S/C22H15ClN4/c23-18-10-8-16(9-11-18)21-14-22(17(15-24)13-19-5-4-12-25-19)27(26-21)20-6-2-1-3-7-20/h1-14,25H/b17-13+
InChIKeyFEOUVUKHTREKFD-GHRIWEEISA-N
XLogP5.58
TPSA57.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.84
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile (CID 135968258) is (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc[nH]1)c1cc(-c2ccc(Cl)cc2)nn1-c1ccccc1.
What is the InChIKey of (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
The InChIKey is FEOUVUKHTREKFD-GHRIWEEISA-N. The full InChI is InChI=1S/C22H15ClN4/c23-18-10-8-16(9-11-18)21-14-22(17(15-24)13-19-5-4-12-25-19)27(26-21)20-6-2-1-3-7-20/h1-14,25H/b17-13+.
What are the key properties of (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile?
(Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile has a molecular weight of 370.84 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(4-chlorophenyl)-1-phenylpyrazol-5-yl]-3-(1H-pyrrol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135968258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).