(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C19H13FN4O — CID 877281

IUPAC(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C19H13FN4O/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25)/b14-10+
InChIKeyFCXWFJXRNACBPJ-GXDHUFHOSA-N
MW332.34 g/mol
LogP3.07
Rot. Bonds4

About (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 877281) has the molecular formula C19H13FN4O and a molecular weight of 332.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID877281
Molecular FormulaC19H13FN4O
Molecular Weight332.34 g/mol
Exact Mass332.11
IUPAC Name(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESN#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C19H13FN4O/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25)/b14-10+
InChIKeyFCXWFJXRNACBPJ-GXDHUFHOSA-N
XLogP3.07
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.07
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

(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
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(Z)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2361702
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2345073
(E)-2-cyano-N-(4-fluorophenyl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-enamide
CID 9030034
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(Z)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 2345559
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
2-[[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]methylidene]propanedinitrile
CID 3727889
2-cyano-N-ethyl-3-[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3265629
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 877281) is (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is N#C/C(=C\c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(N)=O.
What is the InChIKey of (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is FCXWFJXRNACBPJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H13FN4O/c20-16-8-6-13(7-9-16)18-15(10-14(11-21)19(22)25)12-24(23-18)17-4-2-1-3-5-17/h1-10,12H,(H2,22,25)/b14-10+.
What are the key properties of (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 332.34 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 877281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).