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

C12H16N4O5 — CID 120666256

IUPAC1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C12H16N4O5/c1-15-7-8(16(20)21)9(14-15)10(17)13-12(11(18)19)5-3-2-4-6-12/h7H,2-6H2,1H3,(H,13,17)(H,18,19)
InChIKeyIULFGBHLMYLQRM-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.85
Rot. Bonds4

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

1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 120666256) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID120666256
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2(C(=O)O)CCCCC2)n1
InChIInChI=1S/C12H16N4O5/c1-15-7-8(16(20)21)9(14-15)10(17)13-12(11(18)19)5-3-2-4-6-12/h7H,2-6H2,1H3,(H,13,17)(H,18,19)
InChIKeyIULFGBHLMYLQRM-UHFFFAOYSA-N
XLogP0.85
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 120666256) is 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is Cn1cc([N+](=O)[O-])c(C(=O)NC2(C(=O)O)CCCCC2)n1.
What is the InChIKey of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is IULFGBHLMYLQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c1-15-7-8(16(20)21)9(14-15)10(17)13-12(11(18)19)5-3-2-4-6-12/h7H,2-6H2,1H3,(H,13,17)(H,18,19).
What are the key properties of 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.28 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120666256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).