4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid

C13H14N4O4 — CID 82873361

IUPAC4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1c(NCc2ccn(C)n2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-8-11(14-7-10-3-4-16(2)15-10)5-9(13(18)19)6-12(8)17(20)21/h3-6,14H,7H2,1-2H3,(H,18,19)
InChIKeyCOASPXFLEMZGNC-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.95
Rot. Bonds5

About 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid

4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 82873361) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
PubChem CID82873361
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1c(NCc2ccn(C)n2)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O4/c1-8-11(14-7-10-3-4-16(2)15-10)5-9(13(18)19)6-12(8)17(20)21/h3-6,14H,7H2,1-2H3,(H,18,19)
InChIKeyCOASPXFLEMZGNC-UHFFFAOYSA-N
XLogP1.95
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82873278
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 82874278
3-chloro-2-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid
CID 107191089
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
CID 172616311
4-methyl-3-nitro-5-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106429648

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid (CID 82873361) is 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid is Cc1c(NCc2ccn(C)n2)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is COASPXFLEMZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-11(14-7-10-3-4-16(2)15-10)5-9(13(18)19)6-12(8)17(20)21/h3-6,14H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid?
4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylpyrazol-3-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 82873361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).