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

C13H20N4O3 — CID 841499

IUPACN-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCCC2)n1
InChIInChI=1S/C13H20N4O3/c1-16-9-11(17(19)20)12(15-16)13(18)14-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeyCFMCSMWPWNUVOQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds3

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

N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 841499) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID841499
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC NameN-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCCC2)n1
InChIInChI=1S/C13H20N4O3/c1-16-9-11(17(19)20)12(15-16)13(18)14-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,14,18)
InChIKeyCFMCSMWPWNUVOQ-UHFFFAOYSA-N
XLogP2.17
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
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-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide (CID 841499) is N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide is Cn1cc([N+](=O)[O-])c(C(=O)NC2CCCCCCC2)n1.
What is the InChIKey of N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is CFMCSMWPWNUVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16-9-11(17(19)20)12(15-16)13(18)14-10-7-5-3-2-4-6-8-10/h9-10H,2-8H2,1H3,(H,14,18).
What are the key properties of N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide?
N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 841499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).