2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid

C13H11F2N3O4 — CID 19485561

IUPAC2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3O4/c14-13(15)22-9-3-1-8(2-4-9)17-11(19)7-18-10(12(20)21)5-6-16-18/h1-6,13H,7H2,(H,17,19)(H,20,21)
InChIKeyYOZVNCDTNNUINF-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.82
Rot. Bonds6

About 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid

2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid (PubChem CID 19485561) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
PubChem CID19485561
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Name2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1nccc1C(=O)O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H11F2N3O4/c14-13(15)22-9-3-1-8(2-4-9)17-11(19)7-18-10(12(20)21)5-6-16-18/h1-6,13H,7H2,(H,17,19)(H,20,21)
InChIKeyYOZVNCDTNNUINF-UHFFFAOYSA-N
XLogP1.82
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 892441
N-(3-methoxyphenyl)-1-methyl-1H-pyrazole-3-carboxamide
CID 903366
3-(2-Methoxy-phenylcarbamoyl)-pyrazole-1-carboxylic acid butyl ester
CID 654121
4-bromo-1-ethyl-N-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 973635
4-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}phenyl 1-methyl-1H-pyrazole-5-carboxylate
CID 3242528
1-(2-(pyridin-4-yl)ethyl)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44431899
4-Amino-2-methyl-2H-pyrazole-3-carboxylic acid (4-methoxy-phenyl)-amide
CID 913152
4-bromo-1-ethyl-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 1315659
US10023559, Example 17
CID 118903343
1-[(2-Fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 4774030
N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-3-carboxamide
CID 723660
1-(4-methoxyphenyl)-1H-pyrazole-3-carboxylic acid
CID 28974022

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid (CID 19485561) is 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid is O=C(Cn1nccc1C(=O)O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
The InChIKey is YOZVNCDTNNUINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c14-13(15)22-9-3-1-8(2-4-9)17-11(19)7-18-10(12(20)21)5-6-16-18/h1-6,13H,7H2,(H,17,19)(H,20,21).
What are the key properties of 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid?
2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid has a molecular weight of 311.24 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19485561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).