(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H24FN5O2 — CID 5349587

IUPAC(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H24FN5O2/c1-20-27(29(37)35(33(20)2)25-11-7-4-8-12-25)31-26(36)18-15-22-19-34(24-9-5-3-6-10-24)32-28(22)21-13-16-23(30)17-14-21/h3-19H,1-2H3,(H,31,36)/b18-15+
InChIKeyQPHGWGKIFJNFRA-OBGWFSINSA-N
MW493.54 g/mol
LogP5.13
Rot. Bonds6

About (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 5349587) has the molecular formula C29H24FN5O2 and a molecular weight of 493.54 g/mol. Its IUPAC name is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID5349587
Molecular FormulaC29H24FN5O2
Molecular Weight493.54 g/mol
Exact Mass493.19
IUPAC Name(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESCc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C29H24FN5O2/c1-20-27(29(37)35(33(20)2)25-11-7-4-8-12-25)31-26(36)18-15-22-19-34(24-9-5-3-6-10-24)32-28(22)21-13-16-23(30)17-14-21/h3-19H,1-2H3,(H,31,36)/b18-15+
InChIKeyQPHGWGKIFJNFRA-OBGWFSINSA-N
XLogP5.13
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 5349587) is (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is Cc1c(NC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is QPHGWGKIFJNFRA-OBGWFSINSA-N. The full InChI is InChI=1S/C29H24FN5O2/c1-20-27(29(37)35(33(20)2)25-11-7-4-8-12-25)31-26(36)18-15-22-19-34(24-9-5-3-6-10-24)32-28(22)21-13-16-23(30)17-14-21/h3-19H,1-2H3,(H,31,36)/b18-15+.
What are the key properties of (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
(E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 493.54 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 5349587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).