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

C13H12FN3O4 — CID 84761156

IUPAC3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc(F)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C13H12FN3O4/c1-2-5-16-12(13(18)19)7-10(15-16)8-3-4-9(14)11(6-8)17(20)21/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyNCSGGJCMKXVJGR-UHFFFAOYSA-N
MW293.25 g/mol
LogP2.71
Rot. Bonds5

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

3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid (PubChem CID 84761156) has the molecular formula C13H12FN3O4 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
PubChem CID84761156
Molecular FormulaC13H12FN3O4
Molecular Weight293.25 g/mol
Exact Mass293.08
IUPAC Name3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
SMILESCCCn1nc(-c2ccc(F)c([N+](=O)[O-])c2)cc1C(=O)O
InChIInChI=1S/C13H12FN3O4/c1-2-5-16-12(13(18)19)7-10(15-16)8-3-4-9(14)11(6-8)17(20)21/h3-4,6-7H,2,5H2,1H3,(H,18,19)
InChIKeyNCSGGJCMKXVJGR-UHFFFAOYSA-N
XLogP2.71
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 52.71
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-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 84761093
3-(4-methyl-3-nitrophenyl)-1-prop-2-enylpyrazole-5-carboxylic acid
CID 84761192
3-(4-butoxy-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 23103282
3-(2,4-dichlorophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761141
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-propylpyrazole-5-carboxylic acid
CID 82308463
3-(4-methoxy-3-propan-2-ylphenyl)-1-propylpyrazole-5-carboxylic acid
CID 82308466
N-(4-fluoro-3-nitrophenyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 42162099
3-(2-imidazol-1-yl-4-pyridinyl)-1-propylpyrazole-5-carboxylic acid
CID 59722821
1-propyl-3-(2,3,5,6-tetramethylphenyl)pyrazole-5-carboxylic acid
CID 82307645
4-(4-fluoro-3-nitrophenyl)-N-methyl-1,3-thiazol-2-amine
CID 114059915
5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 79760185

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid (CID 84761156) is 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid is CCCn1nc(-c2ccc(F)c([N+](=O)[O-])c2)cc1C(=O)O.
What is the InChIKey of 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
The InChIKey is NCSGGJCMKXVJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O4/c1-2-5-16-12(13(18)19)7-10(15-16)8-3-4-9(14)11(6-8)17(20)21/h3-4,6-7H,2,5H2,1H3,(H,18,19).
What are the key properties of 3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid?
3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid has a molecular weight of 293.25 g/mol, XLogP of 2.71, 5 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-propylpyrazole-5-carboxylic acid is sourced from PubChem (CID 84761156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).