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

C21H21F2N3O3 — CID 139443022

IUPACN-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)N=C2C)c1
InChIInChI=1S/C21H21F2N3O3/c1-4-21(22,23)14-6-5-7-15(12-14)24-19(27)18-13(2)25-26(20(18)28)16-8-10-17(29-3)11-9-16/h5-12,18H,4H2,1-3H3,(H,24,27)
InChIKeyQZWANEJKOYSHCS-UHFFFAOYSA-N
MW401.41 g/mol
LogP4.17
Rot. Bonds6

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

N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 139443022) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID139443022
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC NameN-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)N=C2C)c1
InChIInChI=1S/C21H21F2N3O3/c1-4-21(22,23)14-6-5-7-15(12-14)24-19(27)18-13(2)25-26(20(18)28)16-8-10-17(29-3)11-9-16/h5-12,18H,4H2,1-3H3,(H,24,27)
InChIKeyQZWANEJKOYSHCS-UHFFFAOYSA-N
XLogP4.17
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.17
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-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
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139442975
2-(5-Hydroxy-3-isopropyl-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl)-N-(4-methoxy-phenyl)-2-oxo-acetamide
CID 3153075
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
N-(2-methoxyphenyl)-4-oxo-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481273
(4Z)-4-[(4-methoxyphenyl)methylidene]-2-phenyl-5-(trifluoromethyl)pyrazol-3-one
CID 15040001
N-(3-{N-[(4-methoxyphenyl)acetyl]ethanehydrazonoyl}phenyl)cyclopropanecarboxamide
CID 6958885
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 139443022) is N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CCC(F)(F)c1cccc(NC(=O)C2C(=O)N(c3ccc(OC)cc3)N=C2C)c1.
What is the InChIKey of N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is QZWANEJKOYSHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-4-21(22,23)14-6-5-7-15(12-14)24-19(27)18-13(2)25-26(20(18)28)16-8-10-17(29-3)11-9-16/h5-12,18H,4H2,1-3H3,(H,24,27).
What are the key properties of N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoropropyl)phenyl]-1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 401.41 g/mol, XLogP of 4.17, 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-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139443022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).