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

C13H13N3O4 — CID 839868

IUPAC3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyJJKZCGLFVALIHV-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.15
Rot. Bonds4

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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid (PubChem CID 839868) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid
PubChem CID839868
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid
SMILESCc1nn(Cc2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyJJKZCGLFVALIHV-UHFFFAOYSA-N
XLogP2.15
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.15
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-(3,5-Dimethyl-4-nitropyrazol-1-yl)benzoic acid
CID 2990407
methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 736757
3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819613
4-({[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoic acid
CID 1258014
4-(3,5-dimethyl-1H-pyrazol-1-yl)-3-nitrobenzoic acid
CID 16194151
Methyl 3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 591194
4-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 585583
[[2-(3,5-Dimethyl-4-nitropyrazol-1-yl)acetyl]amino] 2-fluorobenzoate
CID 2819219
4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 840120
3-[(4-nitro-1H-pyrazol-1-yl)methyl]benzoic acid
CID 819608
4-[3-Methyl-5-(trifluoromethyl)pyrazol-1-yl]-3-nitrobenzoic acid
CID 58443634

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid (CID 839868) is 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid is Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid?
The InChIKey is JJKZCGLFVALIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-8-12(16(19)20)9(2)15(14-8)7-10-4-3-5-11(6-10)13(17)18/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid?
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoic acid has a molecular weight of 275.26 g/mol, XLogP of 2.15, 4 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)methyl]benzoic acid is sourced from PubChem (CID 839868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).