3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid

C13H13N3O4 — CID 115512478

IUPAC3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid
SMILESCCCn1nccc1-c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-2-7-15-11(5-6-14-15)10-4-3-9(13(17)18)8-12(10)16(19)20/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyCBVBBXYXGMMAOA-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.57
Rot. Bonds5

About 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid

3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid (PubChem CID 115512478) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid
PubChem CID115512478
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid
SMILESCCCn1nccc1-c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-2-7-15-11(5-6-14-15)10-4-3-9(13(17)18)8-12(10)16(19)20/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKeyCBVBBXYXGMMAOA-UHFFFAOYSA-N
XLogP2.57
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.57
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-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
4-(2-methylpyrazol-3-yl)-3-(trifluoromethyl)benzoic acid
CID 171393077
3-nitro-4-pentylbenzoic acid
CID 70306199
2-propylpyrazole-3-carboxylic acid
CID 7017775
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
4-(5-methyl-3-pyridinyl)-3-nitrobenzoic acid
CID 113326125
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-bromo-5-(2-propylpyrazol-3-yl)benzoic acid
CID 114026413
4-methyl-3-[(2-propylpyrazol-3-yl)methylamino]benzoic acid
CID 114555287
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid?
The IUPAC name of 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid (CID 115512478) is 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid.
What is the SMILES notation for 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid?
The canonical SMILES for 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid is CCCn1nccc1-c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid?
The InChIKey is CBVBBXYXGMMAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-7-15-11(5-6-14-15)10-4-3-9(13(17)18)8-12(10)16(19)20/h3-6,8H,2,7H2,1H3,(H,17,18).
What are the key properties of 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid?
3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2-propylpyrazol-3-yl)benzoic acid is sourced from PubChem (CID 115512478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).