N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide

C12H18N4O3 — CID 903073

IUPACN-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCCC1
InChIInChI=1S/C12H18N4O3/c1-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeySEBZWJSMLMLYBA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.78
Rot. Bonds3

About N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide

N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 903073) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID903073
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCCC1
InChIInChI=1S/C12H18N4O3/c1-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeySEBZWJSMLMLYBA-UHFFFAOYSA-N
XLogP1.78
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
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'}

Analyze N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide (CID 903073) is N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)NC1CCCCCC1.
What is the InChIKey of N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is SEBZWJSMLMLYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17).
What are the key properties of N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide?
N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 903073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).