2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid

C13H14N4O4 — CID 106034518

IUPAC2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1c(CNc2ccc([N+](=O)[O-])cc2C(=O)O)cnn1C
InChIInChI=1S/C13H14N4O4/c1-8-9(7-15-16(8)2)6-14-12-4-3-10(17(20)21)5-11(12)13(18)19/h3-5,7,14H,6H2,1-2H3,(H,18,19)
InChIKeyUKGYEHZDDFIFOC-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.95
Rot. Bonds5

About 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid

2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 106034518) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
PubChem CID106034518
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid
SMILESCc1c(CNc2ccc([N+](=O)[O-])cc2C(=O)O)cnn1C
InChIInChI=1S/C13H14N4O4/c1-8-9(7-15-16(8)2)6-14-12-4-3-10(17(20)21)5-11(12)13(18)19/h3-5,7,14H,6H2,1-2H3,(H,18,19)
InChIKeyUKGYEHZDDFIFOC-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'}

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Related Compounds

2-bromo-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 79579068
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
N-[(1,5-dimethylpyrazol-4-yl)methyl]-6-nitroquinolin-2-amine
CID 133405682
4-[(1,5-dimethylpyrazol-4-yl)methylamino]-2,3-difluorobenzoic acid
CID 106042688
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
6-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 106034578
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-nitroaniline
CID 79569430
N-cyclopropyl-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrobenzamide
CID 133405570
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitroaniline
CID 79578283
4-chloro-5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-(4-nitrophenyl)pyridazin-3-one
CID 133405612
2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
CID 106042702

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid (CID 106034518) is 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid is Cc1c(CNc2ccc([N+](=O)[O-])cc2C(=O)O)cnn1C.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is UKGYEHZDDFIFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8-9(7-15-16(8)2)6-14-12-4-3-10(17(20)21)5-11(12)13(18)19/h3-5,7,14H,6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid?
2-[(1,5-dimethylpyrazol-4-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 2-[(1,5-dimethylpyrazol-4-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 106034518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).