(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C20H13F3N4O — CID 17368984

IUPAC(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cn[nH]c1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)16-7-4-8-17(10-16)26-19(28)14(11-24)9-15-12-25-27-18(15)13-5-2-1-3-6-13/h1-10,12H,(H,25,27)(H,26,28)/b14-9-
InChIKeyXWRSIBWGJQRMOR-ZROIWOOFSA-N
MW382.35 g/mol
LogP4.64
Rot. Bonds4

About (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 17368984) has the molecular formula C20H13F3N4O and a molecular weight of 382.35 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID17368984
Molecular FormulaC20H13F3N4O
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cn[nH]c1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N4O/c21-20(22,23)16-7-4-8-17(10-16)26-19(28)14(11-24)9-15-12-25-27-18(15)13-5-2-1-3-6-13/h1-10,12H,(H,25,27)(H,26,28)/b14-9-
InChIKeyXWRSIBWGJQRMOR-ZROIWOOFSA-N
XLogP4.64
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-N-(3-methylphenyl)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 18806970
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
(E)-2-cyano-3-[5-(4-ethylphenyl)-1H-pyrazol-4-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 28740116
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
3-(5-bromo-1H-indol-3-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5237781
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
(E)-2-cyano-3-(3,5-dichloro-2-phenylmethoxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126045003

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 17368984) is (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1cn[nH]c1-c1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XWRSIBWGJQRMOR-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H13F3N4O/c21-20(22,23)16-7-4-8-17(10-16)26-19(28)14(11-24)9-15-12-25-27-18(15)13-5-2-1-3-6-13/h1-10,12H,(H,25,27)(H,26,28)/b14-9-.
What are the key properties of (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 382.35 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 17368984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).