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

C18H13ClF3N3O3 — CID 155311578

IUPACN-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C18H13ClF3N3O3/c1-9-15(16(26)23-12-7-10(19)6-11(20)8-12)17(27)25(24-9)13-2-4-14(5-3-13)28-18(21)22/h2-8,15,18H,1H3,(H,23,26)
InChIKeyDODHIQJNUJBPDG-UHFFFAOYSA-N
MW411.77 g/mol
LogP4.06
Rot. Bonds5

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

N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (PubChem CID 155311578) has the molecular formula C18H13ClF3N3O3 and a molecular weight of 411.77 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
PubChem CID155311578
Molecular FormulaC18H13ClF3N3O3
Molecular Weight411.77 g/mol
Exact Mass411.06
IUPAC NameN-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cc(F)cc(Cl)c1
InChIInChI=1S/C18H13ClF3N3O3/c1-9-15(16(26)23-12-7-10(19)6-11(20)8-12)17(27)25(24-9)13-2-4-14(5-3-13)28-18(21)22/h2-8,15,18H,1H3,(H,23,26)
InChIKeyDODHIQJNUJBPDG-UHFFFAOYSA-N
XLogP4.06
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.77
LogP ≤ 54.06
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-(5-cyano-3-pyridinyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303763
4-[2-(3-chloro-5-methylphenyl)acetyl]-2-[4-(difluoromethoxy)phenyl]-5-methyl-4H-pyrazol-3-one
CID 167611267
N-[3-[cyclobutyl(difluoro)methyl]phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155311274
N-(3-chloro-5-methoxyphenyl)-1-[4-(difluoromethoxy)phenyl]-N,3-dimethyl-5-oxo-4H-pyrazole-4-carboxamide
CID 139443242
1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carbaldehyde
CID 155304034
N-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 162719487
1-[4-(difluoromethoxy)phenyl]-N-(3,5-difluorophenyl)-5-methyltriazole-4-carboxamide
CID 16654326
2-[4-(difluoromethoxy)phenyl]-4-[2-(1H-indol-7-yl)acetyl]-5-methyl-4H-pyrazol-3-one
CID 147399468
N-[3-[cyclopropyl(difluoro)methyl]phenyl]-1-[5-(difluoromethoxy)-2-pyridinyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide
CID 155303856
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
CID 88907622
CID 88907622
3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
CID 139433221

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide (CID 155311578) is N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is CC1=NN(c2ccc(OC(F)F)cc2)C(=O)C1C(=O)Nc1cc(F)cc(Cl)c1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
The InChIKey is DODHIQJNUJBPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O3/c1-9-15(16(26)23-12-7-10(19)6-11(20)8-12)17(27)25(24-9)13-2-4-14(5-3-13)28-18(21)22/h2-8,15,18H,1H3,(H,23,26).
What are the key properties of N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide?
N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide has a molecular weight of 411.77 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 155311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).