4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid

C10H14N4O5 — CID 120684493

IUPAC4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5/c1-12(5-3-4-8(15)16)10(17)9-7(14(18)19)6-13(2)11-9/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyDHQIIDUJEPYTCS-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.27
Rot. Bonds6

About 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid

4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid (PubChem CID 120684493) has the molecular formula C10H14N4O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
PubChem CID120684493
Molecular FormulaC10H14N4O5
Molecular Weight270.24 g/mol
Exact Mass270.10
IUPAC Name4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O5/c1-12(5-3-4-8(15)16)10(17)9-7(14(18)19)6-13(2)11-9/h6H,3-5H2,1-2H3,(H,15,16)
InChIKeyDHQIIDUJEPYTCS-UHFFFAOYSA-N
XLogP0.27
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.27
H-Bond Donors ≤ 51
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

N-(2-hydroxy-2-methylpropyl)-N,1-dimethyl-4-nitropyrazole-3-carboxamide;1-methyl-4-nitropyrazole-3-carboxylic acid
CID 160736234
N,1-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitropyrazole-3-carboxamide
CID 19277972
2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]acetic acid
CID 1204533
N-[(1,5-dimethylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
CID 844685
4-[methyl-(2-methyl-3-nitrobenzoyl)amino]butanoic acid
CID 43235387
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N,1-dimethyl-4-nitropyrazole-3-carboxamide
CID 4769593
1-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120689992
1-methyl-4-nitropyrazole-3-carbonyl chloride
CID 19619555
N-butyl-1-methyl-4-nitropyrazole-3-carboxamide
CID 3945848
1-methyl-4-nitro-N-propylpyrazole-3-carboxamide
CID 4592977
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
1-methyl-4-nitro-N-octadecylpyrazole-3-carboxamide
CID 19263859

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid (CID 120684493) is 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid is CN(CCCC(=O)O)C(=O)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
The InChIKey is DHQIIDUJEPYTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-12(5-3-4-8(15)16)10(17)9-7(14(18)19)6-13(2)11-9/h6H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid?
4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120684493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).