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

C25H20N4OS — CID 6259308

IUPAC(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1
InChIInChI=1S/C25H20N4OS/c1-18(19-9-4-2-5-10-19)27-25(30)20(16-26)15-21-17-29(22-11-6-3-7-12-22)28-24(21)23-13-8-14-31-23/h2-15,17-18H,1H3,(H,27,30)/b20-15+
InChIKeyNUORFVQBDRIKIB-HMMYKYKNSA-N
MW424.53 g/mol
LogP5.39
Rot. Bonds6

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

(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 6259308) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID6259308
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESCC(NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1
InChIInChI=1S/C25H20N4OS/c1-18(19-9-4-2-5-10-19)27-25(30)20(16-26)15-21-17-29(22-11-6-3-7-12-22)28-24(21)23-13-8-14-31-23/h2-15,17-18H,1H3,(H,27,30)/b20-15+
InChIKeyNUORFVQBDRIKIB-HMMYKYKNSA-N
XLogP5.39
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.39
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

(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17384864
(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-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6166638
(Z)-2-cyano-N-(2-methylphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2369988
(Z)-2-cyano-3-[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 34310466
(E)-2-(benzenesulfonyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enenitrile
CID 34307593
N-[(Z)-3-(methylamino)-3-oxo-1-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-1-en-2-yl]benzamide
CID 34316525
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 6197113
(E)-2-cyano-3-[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)prop-2-enamide
CID 6030823
(E)-2-cyano-N-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(Z)-2-cyano-3-(2-methylphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 94841508

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 6259308) is (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is CC(NC(=O)/C(C#N)=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is NUORFVQBDRIKIB-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-18(19-9-4-2-5-10-19)27-25(30)20(16-26)15-21-17-29(22-11-6-3-7-12-22)28-24(21)23-13-8-14-31-23/h2-15,17-18H,1H3,(H,27,30)/b20-15+.
What are the key properties of (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 424.53 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(1-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 6259308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).