1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole

C11H17N3O2 — CID 118678362

IUPAC1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-9-11(14(15)16)8-13(12-9)7-10-5-3-2-4-6-10/h8,10H,2-7H2,1H3
InChIKeyHRRABBZSDANEQC-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.68
Rot. Bonds3

About 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole

1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole (PubChem CID 118678362) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole
PubChem CID118678362
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole
SMILESCc1nn(CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O2/c1-9-11(14(15)16)8-13(12-9)7-10-5-3-2-4-6-10/h8,10H,2-7H2,1H3
InChIKeyHRRABBZSDANEQC-UHFFFAOYSA-N
XLogP2.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(cyclohexylmethyl)-3-methyl-4-nitropyrazole?
The IUPAC name of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole (CID 118678362) is 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole?
The canonical SMILES for 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole is Cc1nn(CC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole?
The InChIKey is HRRABBZSDANEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9-11(14(15)16)8-13(12-9)7-10-5-3-2-4-6-10/h8,10H,2-7H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole?
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole has a molecular weight of 223.28 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole is sourced from PubChem (CID 118678362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).