5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid

C5H4FN3O4 — CID 155982324

IUPAC5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C5H4FN3O4/c1-8-4(6)3(9(12)13)2(7-8)5(10)11/h1H3,(H,10,11)
InChIKeySPDXGYIIGSAYQR-UHFFFAOYSA-N
MW189.10 g/mol
LogP0.17
Rot. Bonds2

About 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid

5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid (PubChem CID 155982324) has the molecular formula C5H4FN3O4 and a molecular weight of 189.10 g/mol. Its IUPAC name is 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
PubChem CID155982324
Molecular FormulaC5H4FN3O4
Molecular Weight189.10 g/mol
Exact Mass189.02
IUPAC Name5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
SMILESCn1nc(C(=O)O)c([N+](=O)[O-])c1F
InChIInChI=1S/C5H4FN3O4/c1-8-4(6)3(9(12)13)2(7-8)5(10)11/h1H3,(H,10,11)
InChIKeySPDXGYIIGSAYQR-UHFFFAOYSA-N
XLogP0.17
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.10
LogP ≤ 50.17
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

4-chloro-5-fluoro-1-methylpyrazole-3-carboxylic acid
CID 170913368
5-methyl-4-nitro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 19622812
3-nitro-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole-2-carboxylic acid
CID 22605315
(5-chloro-1-methyl-4-nitropyrazol-3-yl)-phenylmethanone
CID 151724322
2-methyl-5-nitro-1,2,4-triazole-3-carboxylic acid
CID 14806194
3,4-dinitro-1-propan-2-ylpyrazole-5-carboxylic acid
CID 86207988
3,4,6-trifluoro-2-methyl-5-nitroindazole
CID 21407819
5-amino-1-methyl-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 105462570
methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
CID 10060546
5-(difluoromethyl)-4-fluoro-3-nitropyridine-2-carboxylic acid
CID 130081512
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
1-(4-fluorophenyl)-3-methyl-4-nitropyrazole-5-carboxylic acid
CID 24728999

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid?
The IUPAC name of 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid (CID 155982324) is 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid is Cn1nc(C(=O)O)c([N+](=O)[O-])c1F.
What is the InChIKey of 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid?
The InChIKey is SPDXGYIIGSAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4FN3O4/c1-8-4(6)3(9(12)13)2(7-8)5(10)11/h1H3,(H,10,11).
What are the key properties of 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid?
5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid has a molecular weight of 189.10 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid is sourced from PubChem (CID 155982324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).