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

C24H16FN5O — CID 9030034

IUPAC(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccncc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H16FN5O/c25-20-6-8-21(9-7-20)28-24(31)18(15-26)14-19-16-30(22-4-2-1-3-5-22)29-23(19)17-10-12-27-13-11-17/h1-14,16H,(H,28,31)/b18-14+
InChIKeyQJDSZUYSALQTSA-NBVRZTHBSA-N
MW409.42 g/mol
LogP4.62
Rot. Bonds5

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

(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 9030034) has the molecular formula C24H16FN5O and a molecular weight of 409.42 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
PubChem CID9030034
Molecular FormulaC24H16FN5O
Molecular Weight409.42 g/mol
Exact Mass409.13
IUPAC Name(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccncc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H16FN5O/c25-20-6-8-21(9-7-20)28-24(31)18(15-26)14-19-16-30(22-4-2-1-3-5-22)29-23(19)17-10-12-27-13-11-17/h1-14,16H,(H,28,31)/b18-14+
InChIKeyQJDSZUYSALQTSA-NBVRZTHBSA-N
XLogP4.62
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.62
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-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 78814569
(Z)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-naphthalen-2-ylprop-2-enamide
CID 18807337
(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-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 877281
(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)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 18269374
2-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylidene]propanedinitrile
CID 904285
(Z)-2-cyano-3-[3-[3-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18806139
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 44885504
(Z)-2-cyano-N-(4-methylphenyl)-3-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 60582924
2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3269718

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide (CID 9030034) is (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccncc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is QJDSZUYSALQTSA-NBVRZTHBSA-N. The full InChI is InChI=1S/C24H16FN5O/c25-20-6-8-21(9-7-20)28-24(31)18(15-26)14-19-16-30(22-4-2-1-3-5-22)29-23(19)17-10-12-27-13-11-17/h1-14,16H,(H,28,31)/b18-14+.
What are the key properties of (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide?
(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 409.42 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9030034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).