(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide

C27H22N4O — CID 17384864

IUPAC(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N4O/c1-20(21-11-5-2-6-12-21)29-27(32)23(18-28)17-24-19-31(25-15-9-4-10-16-25)30-26(24)22-13-7-3-8-14-22/h2-17,19-20H,1H3,(H,29,32)/b23-17-
InChIKeySHALNQCZVAQLGZ-QJOMJCCJSA-N
MW418.50 g/mol
LogP5.32
Rot. Bonds6

About (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide

(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide (PubChem CID 17384864) has the molecular formula C27H22N4O and a molecular weight of 418.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
PubChem CID17384864
Molecular FormulaC27H22N4O
Molecular Weight418.50 g/mol
Exact Mass418.18
IUPAC Name(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22N4O/c1-20(21-11-5-2-6-12-21)29-27(32)23(18-28)17-24-19-31(25-15-9-4-10-16-25)30-26(24)22-13-7-3-8-14-22/h2-17,19-20H,1H3,(H,29,32)/b23-17-
InChIKeySHALNQCZVAQLGZ-QJOMJCCJSA-N
XLogP5.32
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030448
2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 5261622
(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 6259308
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113
(Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 34310466
(E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6030823
(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
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-(4-phenylphenyl)prop-2-enamide
CID 2095128
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide (CID 17384864) is (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide is CC(NC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide?
The InChIKey is SHALNQCZVAQLGZ-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H22N4O/c1-20(21-11-5-2-6-12-21)29-27(32)23(18-28)17-24-19-31(25-15-9-4-10-16-25)30-26(24)22-13-7-3-8-14-22/h2-17,19-20H,1H3,(H,29,32)/b23-17-.
What are the key properties of (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide has a molecular weight of 418.50 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide is sourced from PubChem (CID 17384864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).