N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide

C12H18N4O3 — CID 831737

IUPACN-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)NC2CCCCC2)nn1C
InChIInChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(14-15(8)2)12(17)13-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,13,17)
InChIKeyRBNJWLPDTPQWTL-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.70
Rot. Bonds3

About N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide

N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide (PubChem CID 831737) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
PubChem CID831737
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC NameN-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])c(C(=O)NC2CCCCC2)nn1C
InChIInChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(14-15(8)2)12(17)13-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,13,17)
InChIKeyRBNJWLPDTPQWTL-UHFFFAOYSA-N
XLogP1.70
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 ≤ 51.70
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-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide (CID 831737) is N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide is Cc1c([N+](=O)[O-])c(C(=O)NC2CCCCC2)nn1C.
What is the InChIKey of N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
The InChIKey is RBNJWLPDTPQWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8-11(16(18)19)10(14-15(8)2)12(17)13-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,13,17).
What are the key properties of N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide?
N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1,5-dimethyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 831737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).