1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid

C12H14N6O5 — CID 19406107

IUPAC1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(C)c1C(=O)O
InChIInChI=1S/C12H14N6O5/c1-7-9(18(22)23)6-14-17(7)4-3-10(19)15-8-5-13-16(2)11(8)12(20)21/h5-6H,3-4H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyMQZUJQYOUVYYPJ-UHFFFAOYSA-N
MW322.28 g/mol
LogP0.56
Rot. Bonds6

About 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid

1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid (PubChem CID 19406107) has the molecular formula C12H14N6O5 and a molecular weight of 322.28 g/mol. Its IUPAC name is 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
PubChem CID19406107
Molecular FormulaC12H14N6O5
Molecular Weight322.28 g/mol
Exact Mass322.10
IUPAC Name1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid
SMILESCc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(C)c1C(=O)O
InChIInChI=1S/C12H14N6O5/c1-7-9(18(22)23)6-14-17(7)4-3-10(19)15-8-5-13-16(2)11(8)12(20)21/h5-6H,3-4H2,1-2H3,(H,15,19)(H,20,21)
InChIKeyMQZUJQYOUVYYPJ-UHFFFAOYSA-N
XLogP0.56
TPSA145.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3-(5-methyl-4-nitropyrazol-1-yl)-N-(2-nitrophenyl)propanamide
CID 19568122
N-(4-methyl-3,5-dinitrophenyl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568150
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 4866924
dimethyl 5-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 19567985
N-(1-benzyl-5-methylpyrazol-3-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19337548
1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19412295
N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19294288
methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
CID 19342185
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19568020
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19568021
3-(5-methyl-4-nitropyrazol-1-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 19568038

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid (CID 19406107) is 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid is Cc1c([N+](=O)[O-])cnn1CCC(=O)Nc1cnn(C)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid?
The InChIKey is MQZUJQYOUVYYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O5/c1-7-9(18(22)23)6-14-17(7)4-3-10(19)15-8-5-13-16(2)11(8)12(20)21/h5-6H,3-4H2,1-2H3,(H,15,19)(H,20,21).
What are the key properties of 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid?
1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid has a molecular weight of 322.28 g/mol, XLogP of 0.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-(5-methyl-4-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19406107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).