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

C20H17F4N3O3 — CID 139442975

IUPACN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H17F4N3O3/c1-11-16(17(28)25-13-5-3-4-12(10-13)20(2,23)24)18(29)27(26-11)14-6-8-15(9-7-14)30-19(21)22/h3-10,16,19H,1-2H3,(H,25,28)
InChIKeyRKHTWHXFUQTRLX-UHFFFAOYSA-N
MW423.37 g/mol
LogP4.38
Rot. Bonds6

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

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139442975) has the molecular formula C20H17F4N3O3 and a molecular weight of 423.37 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139442975
Molecular FormulaC20H17F4N3O3
Molecular Weight423.37 g/mol
Exact Mass423.12
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C20H17F4N3O3/c1-11-16(17(28)25-13-5-3-4-12(10-13)20(2,23)24)18(29)27(26-11)14-6-8-15(9-7-14)30-19(21)22/h3-10,16,19H,1-2H3,(H,25,28)
InChIKeyRKHTWHXFUQTRLX-UHFFFAOYSA-N
XLogP4.38
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.38
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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Related Compounds

N-(3-(1,1-difluoroethyl)phenyl)-1-(4-methoxyphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazole-4-carboxamide
CID 139443232
N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443022
N-[3-(1,1-difluoroethyl)phenyl]-1-(3,4-dimethoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443102
N-(3-Fluoro-phenyl)-3-{[2-(4-methoxy-phenyl)-acetyl]-hydrazono}-butyramide
CID 9594173
2-[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-N-(4-methoxyphenyl)-2-oxoacetamide
CID 3153076
(3E)-3-{[[(4-ethylphenyl)amino](oxo)acetyl]hydrazono}-N-(4-methoxyphenyl)butanamide
CID 5976512
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 15040001
4-(3-(4-fluorophenyl)-6-oxopyridazin-1(6H)-yl)-N-(4-methoxyphenyl)butanamide
CID 16884907
N-(4-fluoro-3-(trifluoromethyl)phenyl)-4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)butanamide
CID 16885097
4-(3-(4-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(4-(trifluoromethoxy)phenyl)butanamide
CID 16885105
4-(3-(3-methoxyphenyl)-6-oxopyridazin-1(6H)-yl)-N-(3-(trifluoromethyl)phenyl)butanamide
CID 16885271
4-(6-oxo-3-(p-tolyl)pyridazin-1(6H)-yl)-N-(4-(trifluoromethoxy)phenyl)butanamide
CID 16885725

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139442975) is N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is RKHTWHXFUQTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O3/c1-11-16(17(28)25-13-5-3-4-12(10-13)20(2,23)24)18(29)27(26-11)14-6-8-15(9-7-14)30-19(21)22/h3-10,16,19H,1-2H3,(H,25,28).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 423.37 g/mol, XLogP of 4.38, 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-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139442975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).