1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide

C11H16N4O3 — CID 23024289

IUPAC1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C2CCCCC2)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-7-9(15(17)18)10(11(12)16)14(13-7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,12,16)
InChIKeyJTMPSLOHONSGTC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.70
Rot. Bonds3

About 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide

1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 23024289) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
PubChem CID23024289
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C2CCCCC2)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O3/c1-7-9(15(17)18)10(11(12)16)14(13-7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,12,16)
InChIKeyJTMPSLOHONSGTC-UHFFFAOYSA-N
XLogP1.70
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
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 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide (CID 23024289) is 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide is Cc1nn(C2CCCCC2)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is JTMPSLOHONSGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-9(15(17)18)10(11(12)16)14(13-7)8-5-3-2-4-6-8/h8H,2-6H2,1H3,(H2,12,16).
What are the key properties of 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide?
1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 252.27 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 1-cyclohexyl-3-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 23024289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).