1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid

C10H6FN3O4 — CID 81312471

IUPAC1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2c(F)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H6FN3O4/c11-6-2-1-3-8(14(17)18)9(6)13-5-4-7(12-13)10(15)16/h1-5H,(H,15,16)
InChIKeySNDRMKUCWSWACG-UHFFFAOYSA-N
MW251.17 g/mol
LogP1.62
Rot. Bonds3

About 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid

1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid (PubChem CID 81312471) has the molecular formula C10H6FN3O4 and a molecular weight of 251.17 g/mol. Its IUPAC name is 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
PubChem CID81312471
Molecular FormulaC10H6FN3O4
Molecular Weight251.17 g/mol
Exact Mass251.03
IUPAC Name1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2c(F)cccc2[N+](=O)[O-])n1
InChIInChI=1S/C10H6FN3O4/c11-6-2-1-3-8(14(17)18)9(6)13-5-4-7(12-13)10(15)16/h1-5H,(H,15,16)
InChIKeySNDRMKUCWSWACG-UHFFFAOYSA-N
XLogP1.62
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.17
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(chloromethyl)-1-(2-fluoro-6-nitrophenyl)pyrazole
CID 81311925
1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole-3-carboxylic acid
CID 107349890
1-(3,5-difluoro-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 115509879
N-[[1-(2-fluoro-6-nitrophenyl)pyrazol-3-yl]methyl]propan-1-amine
CID 81311227
1-(4,5-dimethyl-2-nitrophenyl)pyrazole-3-carboxylic acid
CID 62098951
2-fluoro-6-nitrobenzoic acid
CID 603758
1-(3-chloro-4-nitrophenyl)pyrazole-3-carboxylic acid
CID 82864853
1-(2-fluoro-6-nitrophenyl)pyrrolidin-3-ol
CID 75993954
1-(3,4,5-trifluorophenyl)pyrazole-3-carboxylic acid
CID 62812162
1-(2,6-difluorophenyl)-N-(2-hydroxy-1-phenylethyl)pyrazole-3-carboxamide
CID 110001286
1-(2,5-difluorophenyl)pyrazole-3-carboxylic acid
CID 43363474
(2-methyl-3-nitrophenyl) 1-phenylpyrazole-3-carboxylate
CID 146083966

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid (CID 81312471) is 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2c(F)cccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid?
The InChIKey is SNDRMKUCWSWACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FN3O4/c11-6-2-1-3-8(14(17)18)9(6)13-5-4-7(12-13)10(15)16/h1-5H,(H,15,16).
What are the key properties of 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid?
1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid has a molecular weight of 251.17 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-6-nitrophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 81312471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).