3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid

C12H11N3O4 — CID 2990407

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-7-11(15(18)19)8(2)14(13-7)10-5-3-4-9(6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyQVOJDHFRGANLGJ-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.10
Rot. Bonds3

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid

3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid (PubChem CID 2990407) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
PubChem CID2990407
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid
SMILESCc1nn(-c2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O4/c1-7-11(15(18)19)8(2)14(13-7)10-5-3-4-9(6-10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyQVOJDHFRGANLGJ-UHFFFAOYSA-N
XLogP2.10
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.10
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid (CID 2990407) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid is Cc1nn(-c2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
The InChIKey is QVOJDHFRGANLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-7-11(15(18)19)8(2)14(13-7)10-5-3-4-9(6-10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid has a molecular weight of 261.24 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)benzoic acid is sourced from PubChem (CID 2990407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).