(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C25H23ClN4O — CID 1051856

IUPAC(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C25H23ClN4O/c26-22-12-10-19(11-13-22)24-21(18-30(28-24)23-8-4-3-5-9-23)16-20(17-27)25(31)29-14-6-1-2-7-15-29/h3-5,8-13,16,18H,1-2,6-7,14-15H2/b20-16+
InChIKeyYLUUKJRXZGMDBE-CAPFRKAQSA-N
MW430.94 g/mol
LogP5.50
Rot. Bonds4

About (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 1051856) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID1051856
Molecular FormulaC25H23ClN4O
Molecular Weight430.94 g/mol
Exact Mass430.16
IUPAC Name(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIInChI=1S/C25H23ClN4O/c26-22-12-10-19(11-13-22)24-21(18-30(28-24)23-8-4-3-5-9-23)16-20(17-27)25(31)29-14-6-1-2-7-15-29/h3-5,8-13,16,18H,1-2,6-7,14-15H2/b20-16+
InChIKeyYLUUKJRXZGMDBE-CAPFRKAQSA-N
XLogP5.50
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.94
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 18806276
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688370
3-[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 4700318
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 17384833
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281

Frequently Asked Questions

What is the IUPAC name of (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 1051856) is (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C(=O)N1CCCCCC1.
What is the InChIKey of (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is YLUUKJRXZGMDBE-CAPFRKAQSA-N. The full InChI is InChI=1S/C25H23ClN4O/c26-22-12-10-19(11-13-22)24-21(18-30(28-24)23-8-4-3-5-9-23)16-20(17-27)25(31)29-14-6-1-2-7-15-29/h3-5,8-13,16,18H,1-2,6-7,14-15H2/b20-16+.
What are the key properties of (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
(E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 430.94 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(azepane-1-carbonyl)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 1051856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).