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

C21H21F2N3O4 — CID 139443102

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C21H21F2N3O4/c1-12-18(19(27)24-14-7-5-6-13(10-14)21(2,22)23)20(28)26(25-12)15-8-9-16(29-3)17(11-15)30-4/h5-11,18H,1-4H3,(H,24,27)
InChIKeyZAXTYABCDPAXMO-UHFFFAOYSA-N
MW417.41 g/mol
LogP3.79
Rot. Bonds6

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

N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443102) has the molecular formula C21H21F2N3O4 and a molecular weight of 417.41 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443102
Molecular FormulaC21H21F2N3O4
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCOc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1OC
InChIInChI=1S/C21H21F2N3O4/c1-12-18(19(27)24-14-7-5-6-13(10-14)21(2,22)23)20(28)26(25-12)15-8-9-16(29-3)17(11-15)30-4/h5-11,18H,1-4H3,(H,24,27)
InChIKeyZAXTYABCDPAXMO-UHFFFAOYSA-N
XLogP3.79
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443102) is N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is COc1ccc(N2N=C(C)C(C(=O)Nc3cccc(C(C)(F)F)c3)C2=O)cc1OC.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is ZAXTYABCDPAXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O4/c1-12-18(19(27)24-14-7-5-6-13(10-14)21(2,22)23)20(28)26(25-12)15-8-9-16(29-3)17(11-15)30-4/h5-11,18H,1-4H3,(H,24,27).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).