2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide

C26H21N5O — CID 5261622

IUPAC2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccccc1
InChIInChI=1S/C26H21N5O/c1-19(20-8-4-2-5-9-20)29-26(32)22(17-27)16-23-18-31(24-10-6-3-7-11-24)30-25(23)21-12-14-28-15-13-21/h2-16,18-19H,1H3,(H,29,32)
InChIKeyKCQBCUBYCBCPKX-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.72
Rot. Bonds6

About 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide

2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 5261622) has the molecular formula C26H21N5O and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
PubChem CID5261622
Molecular FormulaC26H21N5O
Molecular Weight419.49 g/mol
Exact Mass419.17
IUPAC Name2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccccc1
InChIInChI=1S/C26H21N5O/c1-19(20-8-4-2-5-9-20)29-26(32)22(17-27)16-23-18-31(24-10-6-3-7-11-24)30-25(23)21-12-14-28-15-13-21/h2-16,18-19H,1H3,(H,29,32)
InChIKeyKCQBCUBYCBCPKX-UHFFFAOYSA-N
XLogP4.72
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N-[(1S)-1-phenylethyl]-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030448
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
(E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 6259308
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030034
(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-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 18269374
(E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6030823
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2688371

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide (CID 5261622) is 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide is CC(NC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccncc1)c1ccccc1.
What is the InChIKey of 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KCQBCUBYCBCPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O/c1-19(20-8-4-2-5-9-20)29-26(32)22(17-27)16-23-18-31(24-10-6-3-7-11-24)30-25(23)21-12-14-28-15-13-21/h2-16,18-19H,1H3,(H,29,32).
What are the key properties of 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 419.49 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 5261622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).