1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid

C11H8FN3O4 — CID 24728999

IUPAC1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O4/c1-6-9(15(18)19)10(11(16)17)14(13-6)8-4-2-7(12)3-5-8/h2-5H,1H3,(H,16,17)
InChIKeyMFMLKJMWNJFUNI-UHFFFAOYSA-N
MW265.20 g/mol
LogP1.93
Rot. Bonds3

About 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid

1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid (PubChem CID 24728999) has the molecular formula C11H8FN3O4 and a molecular weight of 265.20 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid
PubChem CID24728999
Molecular FormulaC11H8FN3O4
Molecular Weight265.20 g/mol
Exact Mass265.05
IUPAC Name1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H8FN3O4/c1-6-9(15(18)19)10(11(16)17)14(13-6)8-4-2-7(12)3-5-8/h2-5H,1H3,(H,16,17)
InChIKeyMFMLKJMWNJFUNI-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
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

1-(4-fluorophenyl)-5-methoxy-3-methylpyrazole-4-carboxylic acid
CID 117124258
4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzenesulfonyl chloride
CID 98468395
4-amino-3-methyl-1-phenylpyrazole-5-carboxylic acid
CID 82393477
2-(4-fluorophenoxy)ethyl 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869225
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
N-[(2S)-4-(4-fluorophenyl)-4-oxobutan-2-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 97331216
(Z)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 9027753
N-ethyl-3-methyl-4-nitro-1-phenylpyrazol-5-amine
CID 2802412
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
CID 87530789
1-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]piperidine-4-carboxylic acid
CID 22538510
(2R)-1-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-(4-fluorophenoxy)propan-2-ol
CID 94664973
3-bromo-4-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 82800709

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid (CID 24728999) is 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid is Cc1nn(-c2ccc(F)cc2)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid?
The InChIKey is MFMLKJMWNJFUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O4/c1-6-9(15(18)19)10(11(16)17)14(13-6)8-4-2-7(12)3-5-8/h2-5H,1H3,(H,16,17).
What are the key properties of 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid?
1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid has a molecular weight of 265.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 24728999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).