N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

C21H20F3N3O3 — CID 155303769

IUPACN-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3F)N=C2C)c1
InChIInChI=1S/C21H20F3N3O3/c1-4-21(23,24)13-6-5-7-14(10-13)25-19(28)18-12(2)26-27(20(18)29)17-9-8-15(30-3)11-16(17)22/h5-11,18H,4H2,1-3H3,(H,25,28)
InChIKeyWABFHTRKVGWQBH-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.31
Rot. Bonds6

About N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide

N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155303769) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID155303769
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3F)N=C2C)c1
InChIInChI=1S/C21H20F3N3O3/c1-4-21(23,24)13-6-5-7-14(10-13)25-19(28)18-12(2)26-27(20(18)29)17-9-8-15(30-3)11-16(17)22/h5-11,18H,4H2,1-3H3,(H,25,28)
InChIKeyWABFHTRKVGWQBH-UHFFFAOYSA-N
XLogP4.31
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303856
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
1-(3-bromo-5-iodophenyl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303125
1-(4-methoxy-2-methylphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxylic acid
CID 172776505
1-[3-[(4-chlorophenyl)methyl]-4-methoxy-5-phenylphenyl]-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311354
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-[3-(methylamino)prop-1-ynyl]phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443205
1-(1-benzylindol-6-yl)-N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443043
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
N-[3-(1,1-difluoroethyl)phenyl]-1-[3-[(1Z,3Z,5E)-9-hydroxy-5-bicyclo[8.2.0]dodeca-1,3,5-trienyl]-4-methoxyphenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155721653
N-(2,4-difluorophenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 51107848
N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
CID 139433247

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155303769) is N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3F)N=C2C)c1.
What is the InChIKey of N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is WABFHTRKVGWQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-4-21(23,24)13-6-5-7-14(10-13)25-19(28)18-12(2)26-27(20(18)29)17-9-8-15(30-3)11-16(17)22/h5-11,18H,4H2,1-3H3,(H,25,28).
What are the key properties of N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 419.40 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoropropyl)phenyl]-1-(2-fluoro-4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155303769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).