5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid

C11H11N5O4 — CID 103079391

IUPAC5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(NCc2ccc(C(=O)O)nc2)n1
InChIInChI=1S/C11H11N5O4/c1-15-6-9(16(19)20)10(14-15)13-5-7-2-3-8(11(17)18)12-4-7/h2-4,6H,5H2,1H3,(H,13,14)(H,17,18)
InChIKeyYFFCBWSHFAWZDT-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.03
Rot. Bonds5

About 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid

5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 103079391) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID103079391
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(NCc2ccc(C(=O)O)nc2)n1
InChIInChI=1S/C11H11N5O4/c1-15-6-9(16(19)20)10(14-15)13-5-7-2-3-8(11(17)18)12-4-7/h2-4,6H,5H2,1H3,(H,13,14)(H,17,18)
InChIKeyYFFCBWSHFAWZDT-UHFFFAOYSA-N
XLogP1.03
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
CID 81088148
5-[(4-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81100171
N-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4-nitropyrazol-3-amine
CID 103079898
1-methyl-4-nitro-N-(1,2-oxazol-3-ylmethyl)pyrazol-3-amine
CID 103080032
1-methyl-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)pyrazol-3-amine
CID 106403084
2-[(1-methyl-4-nitropyrazol-3-yl)amino]acetamide
CID 103079637
2-methyl-5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]furan-3-carboxylic acid
CID 103079275
1-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-3-amine
CID 103079786
1-methyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-3-amine
CID 103079787
5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81088036
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481

Frequently Asked Questions

What is the IUPAC name of 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid (CID 103079391) is 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid is Cn1cc([N+](=O)[O-])c(NCc2ccc(C(=O)O)nc2)n1.
What is the InChIKey of 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is YFFCBWSHFAWZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c1-15-6-9(16(19)20)10(14-15)13-5-7-2-3-8(11(17)18)12-4-7/h2-4,6H,5H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid?
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 103079391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).