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

C12H13N5O4 — CID 81088148

IUPAC5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESCc1nn(C)c(NCc2ccc(C(=O)O)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-7-10(17(20)21)11(16(2)15-7)14-6-8-3-4-9(12(18)19)13-5-8/h3-5,14H,6H2,1-2H3,(H,18,19)
InChIKeyNYWGRABPALQMJU-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.34
Rot. Bonds5

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

5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid (PubChem CID 81088148) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
PubChem CID81088148
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid
SMILESCc1nn(C)c(NCc2ccc(C(=O)O)nc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O4/c1-7-10(17(20)21)11(16(2)15-7)14-6-8-3-4-9(12(18)19)13-5-8/h3-5,14H,6H2,1-2H3,(H,18,19)
InChIKeyNYWGRABPALQMJU-UHFFFAOYSA-N
XLogP1.34
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.34
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

1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735
[4-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]phenyl]methanol
CID 107232327
1,3-dimethyl-N-[(4-methylphenyl)methyl]-4-nitropyrazol-5-amine
CID 43533042
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitro-1-propylpyrazol-5-amine
CID 66028960
1-ethyl-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 66011244
N-[(2-chloro-4-pyridinyl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 125420653
5-[(4-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81100171
1,3-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-nitropyrazol-5-amine
CID 63280496
1,3-dimethyl-4-nitro-N-(1,3-thiazol-2-ylmethyl)pyrazol-5-amine
CID 61283486
4-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2,2-dimethylbutanoic acid
CID 114285534
N-benzyl-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 66013296

Frequently Asked Questions

What is the IUPAC name of 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid (CID 81088148) is 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid is Cc1nn(C)c(NCc2ccc(C(=O)O)nc2)c1[N+](=O)[O-].
What is the InChIKey of 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid?
The InChIKey is NYWGRABPALQMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-7-10(17(20)21)11(16(2)15-7)14-6-8-3-4-9(12(18)19)13-5-8/h3-5,14H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid?
5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81088148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).