3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid

C11H8FN3O4 — CID 84761093

IUPAC3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccc(F)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C11H8FN3O4/c1-14-10(11(16)17)5-8(13-14)6-2-3-7(12)9(4-6)15(18)19/h2-5H,1H3,(H,16,17)
InChIKeyMTEURVFGCPZFNW-UHFFFAOYSA-N
MW265.20 g/mol
LogP1.83
Rot. Bonds3

About 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid

3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid (PubChem CID 84761093) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
PubChem CID84761093
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
SMILESCn1nc(-c2ccc(F)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C11H8FN3O4/c1-14-10(11(16)17)5-8(13-14)6-2-3-7(12)9(4-6)15(18)19/h2-5H,1H3,(H,16,17)
InChIKeyMTEURVFGCPZFNW-UHFFFAOYSA-N
XLogP1.83
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.20
LogP ≤ 51.83
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-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 23103282
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylic acid
CID 13370512
1-methyl-3-(3-methylphenyl)pyrazole-5-carboxylic acid
CID 13370519
4-(4-fluoro-3-nitrophenyl)-N-methyl-1,3-thiazol-2-amine
CID 114059915
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
5-(4-fluoro-3-nitrophenyl)-1,2,4-triazin-3-amine
CID 114059916
N-(4-fluorophenyl)-1-methyl-3-(4-nitrophenyl)pyrazole-5-carboxamide
CID 771732
3-(3-chloro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 82304555
1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
CID 58287202
[1-methyl-3-(4-nitrophenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 42762350

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid (CID 84761093) is 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid is Cn1nc(-c2ccc(F)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
The InChIKey is MTEURVFGCPZFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c1-14-10(11(16)17)5-8(13-14)6-2-3-7(12)9(4-6)15(18)19/h2-5H,1H3,(H,16,17).
What are the key properties of 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid?
3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid has a molecular weight of 265.20 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).