N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C20H19F2N3O3 — CID 139443232

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H19F2N3O3/c1-12-17(18(26)23-14-6-4-5-13(11-14)20(2,21)22)19(27)25(24-12)15-7-9-16(28-3)10-8-15/h4-11,17H,1-3H3,(H,23,26)
InChIKeyFEYNFHSRETUBEM-UHFFFAOYSA-N
MW387.39 g/mol
LogP3.78
Rot. Bonds5

About N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443232) has the molecular formula C20H19F2N3O3 and a molecular weight of 387.39 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443232
Molecular FormulaC20H19F2N3O3
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1
InChIInChI=1S/C20H19F2N3O3/c1-12-17(18(26)23-14-6-4-5-13(11-14)20(2,21)22)19(27)25(24-12)15-7-9-16(28-3)10-8-15/h4-11,17H,1-3H3,(H,23,26)
InChIKeyFEYNFHSRETUBEM-UHFFFAOYSA-N
XLogP3.78
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443232) is N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is FEYNFHSRETUBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3/c1-12-17(18(26)23-14-6-4-5-13(11-14)20(2,21)22)19(27)25(24-12)15-7-9-16(28-3)10-8-15/h4-11,17H,1-3H3,(H,23,26).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 387.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).