N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide

C12H18N4O3 — CID 903179

IUPACN-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C12H18N4O3/c1-15-8-10(16(18)19)11(14-15)12(17)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,17)
InChIKeyOYQTWLRRGFKZSA-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.78
Rot. Bonds3

About N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide

N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 903179) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID903179
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C12H18N4O3/c1-15-8-10(16(18)19)11(14-15)12(17)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,17)
InChIKeyOYQTWLRRGFKZSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide (CID 903179) is N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCC2)n1.
What is the InChIKey of N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is OYQTWLRRGFKZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-15-8-10(16(18)19)11(14-15)12(17)13-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,13,17).
What are the key properties of N-cycloheptyl-1-methyl-4-nitropyrazole-3-carboxamide?
N-cycloheptyl-1-methyl-4-nitropyrazole-3-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-3-carboxamide is sourced from PubChem (CID 903179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).