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

C19H17F2N3O2 — CID 139433348

IUPACN-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C19H17F2N3O2/c1-12-16(18(26)24(23-12)15-9-4-3-5-10-15)17(25)22-14-8-6-7-13(11-14)19(2,20)21/h3-11,16H,1-2H3,(H,22,25)
InChIKeyXUAVQMWIVICCIW-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.78
Rot. Bonds4

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

N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (PubChem CID 139433348) has the molecular formula C19H17F2N3O2 and a molecular weight of 357.36 g/mol. Its IUPAC name is N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
PubChem CID139433348
Molecular FormulaC19H17F2N3O2
Molecular Weight357.36 g/mol
Exact Mass357.13
IUPAC NameN-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C19H17F2N3O2/c1-12-16(18(26)24(23-12)15-9-4-3-5-10-15)17(25)22-14-8-6-7-13(11-14)19(2,20)21/h3-11,16H,1-2H3,(H,22,25)
InChIKeyXUAVQMWIVICCIW-UHFFFAOYSA-N
XLogP3.78
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-2-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)-2-oxoacetamide
CID 3617259
4-oxo-N-phenyl-1-[3-(trifluoromethyl)phenyl]-1,4-dihydro-3-pyridazinecarboxamide
CID 1481283
N-(4-{(1Z)-1-[2-(cyclopentylcarbonyl)hydrazinylidene]ethyl}phenyl)-2,2,2-trifluoroacetamide
CID 25237433
N-[3-(N-pentanoylethanehydrazonoyl)phenyl]cyclopropanecarboxamide
CID 7308851
(3E)-3-(2-acetylhydrazinylidene)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 9592111
5-Methyl-2-(3-trifluoromethyl-phenyl)-2,4-dihydro-pyrazol-3-one
CID 223120
(3E)-4-(cyclohexylcarbonylamino)-3-methyl-N-[3-(trifluoromethyl)phenyl]-4-azab ut-3-enamide
CID 9592110
(3E)-3-[2-(phenylacetyl)hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 9592112
N-[(E)-1-[4-[(2,2,2-Trifluoroacetyl)amino]phenyl]ethylideneamino]cyclopentanecarboxamide
CID 26871482
(4Z)-5-methyl-2-phenyl-4-[[2-(trifluoromethyl)phenyl]methylidene]pyrazol-3-one
CID 98063708
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-phenyl-4-(phenylmethyl)-
CID 12247715
N,N'-Bis-(3-trifluoromethyl-phenyl)-malonamide
CID 478245

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The IUPAC name of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (CID 139433348) is N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is CC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The InChIKey is XUAVQMWIVICCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3O2/c1-12-16(18(26)24(23-12)15-9-4-3-5-10-15)17(25)22-14-8-6-7-13(11-14)19(2,20)21/h3-11,16H,1-2H3,(H,22,25).
What are the key properties of N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide has a molecular weight of 357.36 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139433348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).