5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C13H11F2N3O4 — CID 19494265

IUPAC5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3O4/c1-18-10(9(6-16-18)12(20)21)11(19)17-7-2-4-8(5-3-7)22-13(14)15/h2-6,13H,1H3,(H,17,19)(H,20,21)
InChIKeyVWZQKYBBXZZPFA-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.97
Rot. Bonds5

About 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494265) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494265
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Name5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3O4/c1-18-10(9(6-16-18)12(20)21)11(19)17-7-2-4-8(5-3-7)22-13(14)15/h2-6,13H,1H3,(H,17,19)(H,20,21)
InChIKeyVWZQKYBBXZZPFA-UHFFFAOYSA-N
XLogP1.97
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-N-[4-(difluoromethoxy)phenyl]-1-methylpyrazole-4-carboxamide
CID 115330375
N-[4-(difluoromethoxy)phenyl]-5-hydroxy-2-methyl-3-oxopyridazine-4-carboxamide
CID 138595893
5-[(3,5-dimethoxyphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 29095721
N-[4-(difluoromethoxy)phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 7941086
3-[4-[[4-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471272
1-methyl-5-[(4-methyl-3-nitrophenyl)carbamoyl]pyrazole-4-carboxylic acid
CID 29095731
5-[(1,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494189
5-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823916
N-(4-acetamidophenyl)-4-(difluoromethoxy)benzamide
CID 2168312
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
N-[4-(difluoromethoxy)phenyl]-5-methylpyrazine-2-carboxamide
CID 2447949
1-methylpyrazole-4,5-dicarboxylic acid
CID 19623309

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494265) is 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is VWZQKYBBXZZPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c1-18-10(9(6-16-18)12(20)21)11(19)17-7-2-4-8(5-3-7)22-13(14)15/h2-6,13H,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 311.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethoxy)phenyl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).