4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

C11H14N4O5 — CID 137147069

IUPAC4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C11H14N4O5/c16-10(8-5-9(14-13-8)15(19)20)12-7-3-1-6(2-4-7)11(17)18/h5-7H,1-4H2,(H,12,16)(H,13,14)(H,17,18)
InChIKeyIECRGTPCDLEPTQ-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.69
Rot. Bonds4

About 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 137147069) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID137147069
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCC(C(=O)O)CC1)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C11H14N4O5/c16-10(8-5-9(14-13-8)15(19)20)12-7-3-1-6(2-4-7)11(17)18/h5-7H,1-4H2,(H,12,16)(H,13,14)(H,17,18)
InChIKeyIECRGTPCDLEPTQ-UHFFFAOYSA-N
XLogP0.69
TPSA138.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 137147069) is 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCC(C(=O)O)CC1)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is IECRGTPCDLEPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c16-10(8-5-9(14-13-8)15(19)20)12-7-3-1-6(2-4-7)11(17)18/h5-7H,1-4H2,(H,12,16)(H,13,14)(H,17,18).
What are the key properties of 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.69, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 137147069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).