1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid

C13H13N5O5 — CID 167951103

IUPAC1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ncc1C(=O)NCc1cnn(C)c1C(=O)O
InChIInChI=1S/C13H13N5O5/c1-7-3-10(18(22)23)14-6-9(7)12(19)15-4-8-5-16-17(2)11(8)13(20)21/h3,5-6H,4H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyZKGPVFHSFQUPGJ-UHFFFAOYSA-N
MW319.28 g/mol
LogP0.66
Rot. Bonds5

About 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid

1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid (PubChem CID 167951103) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid
PubChem CID167951103
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ncc1C(=O)NCc1cnn(C)c1C(=O)O
InChIInChI=1S/C13H13N5O5/c1-7-3-10(18(22)23)14-6-9(7)12(19)15-4-8-5-16-17(2)11(8)13(20)21/h3,5-6H,4H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyZKGPVFHSFQUPGJ-UHFFFAOYSA-N
XLogP0.66
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.66
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

4-[[(2-bromo-4-methoxybenzoyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166369316
5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 103860977
4-[[[2-chloro-4-(2-methoxyethoxy)benzoyl]amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 166396251
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-3-methyl-2-nitrobenzamide
CID 79531428
4-[[(5-chloro-1-phenylpyrazole-4-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167896020
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
1-methyl-4-[[[4-(6-methylpyridazin-3-yl)benzoyl]amino]methyl]pyrazole-5-carboxylic acid
CID 167822125
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-2-chloro-5-nitrobenzamide
CID 79531298
4-[[(1-benzylindole-2-carbonyl)amino]methyl]-1-methylpyrazole-5-carboxylic acid
CID 167919345
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid (CID 167951103) is 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid is Cc1cc([N+](=O)[O-])ncc1C(=O)NCc1cnn(C)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid?
The InChIKey is ZKGPVFHSFQUPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-7-3-10(18(22)23)14-6-9(7)12(19)15-4-8-5-16-17(2)11(8)13(20)21/h3,5-6H,4H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid?
1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(4-methyl-6-nitropyridine-3-carbonyl)amino]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 167951103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).