1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid

C13H10F3N3O4 — CID 19502761

IUPAC1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1ccc(F)cc1OC(F)F
InChIInChI=1S/C13H10F3N3O4/c14-8-1-2-9(10(3-8)23-13(15)16)18-11(20)6-19-5-7(4-17-19)12(21)22/h1-5,13H,6H2,(H,18,20)(H,21,22)
InChIKeySPGJNCUDGUVIHU-UHFFFAOYSA-N
MW329.23 g/mol
LogP1.96
Rot. Bonds6

About 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502761) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502761
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Name1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1ccc(F)cc1OC(F)F
InChIInChI=1S/C13H10F3N3O4/c14-8-1-2-9(10(3-8)23-13(15)16)18-11(20)6-19-5-7(4-17-19)12(21)22/h1-5,13H,6H2,(H,18,20)(H,21,22)
InChIKeySPGJNCUDGUVIHU-UHFFFAOYSA-N
XLogP1.96
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517063
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525992
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-fluorophenyl]acetamide
CID 19523555
1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502515
1-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780467
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483030
N-[2-(difluoromethoxy)phenyl]-2-pyrazol-1-ylacetamide
CID 39723759
3-[[2-(difluoromethoxy)-4-fluorophenyl]carbamoylamino]propanoic acid
CID 122085733
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
2-(difluoromethoxy)-N-[(1-ethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 75392529
N-[2-(difluoromethoxy)-4-fluorophenyl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474471

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502761) is 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1ccc(F)cc1OC(F)F.
What is the InChIKey of 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is SPGJNCUDGUVIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O4/c14-8-1-2-9(10(3-8)23-13(15)16)18-11(20)6-19-5-7(4-17-19)12(21)22/h1-5,13H,6H2,(H,18,20)(H,21,22).
What are the key properties of 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 329.23 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).