1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole

C22H34N6O4 — CID 159686175

IUPAC1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC1CCCCC1.Cc1nn(CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/2C11H17N3O2/c1-9-11(14(15)16)7-12-13(9)8-10-5-3-2-4-6-10;1-9-11(14(15)16)8-13(12-9)7-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3;8,10H,2-7H2,1H3
InChIKeyMVVDCCUCMGVKQC-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.36
Rot. Bonds6

About 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole

1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole (PubChem CID 159686175) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
PubChem CID159686175
Molecular FormulaC22H34N6O4
Molecular Weight446.55 g/mol
Exact Mass446.26
IUPAC Name1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole
SMILESCc1c([N+](=O)[O-])cnn1CC1CCCCC1.Cc1nn(CC2CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/2C11H17N3O2/c1-9-11(14(15)16)7-12-13(9)8-10-5-3-2-4-6-10;1-9-11(14(15)16)8-13(12-9)7-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3;8,10H,2-7H2,1H3
InChIKeyMVVDCCUCMGVKQC-UHFFFAOYSA-N
XLogP5.36
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-(Difluoromethyl)-1-[4-(isocyanomethyl)cyclohexyl]-4-nitropyrazole
CID 162464956
3-(Difluoromethyl)-1-(4-methylcyclohexyl)-4-nitropyrazole
CID 170379373
1-(1-Adamantyl)-3-methyl-4-nitropyrazole
CID 4062291
3-[2-(5-Methyl-4-nitropyrazol-1-yl)ethyl]-3-azabicyclo[3.1.0]hexane
CID 118288698
1-(Cyclohexylmethyl)-3-methyl-4-nitropyrazole
CID 118678362
1-(Cyclohexylmethyl)-5-methyl-4-nitropyrazole
CID 118678447
1-Methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole
CID 135374605
2-Methyl-4-[2-(3-methyl-4-nitropyrazol-1-yl)propan-2-yl]triazole
CID 135374682
3-Cyclohexyl-1-ethyl-4-nitropyrazole
CID 141040900
3-Cyclohexyl-4-nitro-1-propylpyrazole
CID 141040903
5-Methyl-1-[2-(3-methylpyrrolidin-1-yl)ethyl]-4-nitropyrazole
CID 146481226
1-(2-Fluoroethyl)-3-methyl-4-nitropyrazole;1-(2-fluoroethyl)-5-methyl-4-nitropyrazole
CID 157264424

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole?
The IUPAC name of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole (CID 159686175) is 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole?
The canonical SMILES for 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole is Cc1c([N+](=O)[O-])cnn1CC1CCCCC1.Cc1nn(CC2CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole?
The InChIKey is MVVDCCUCMGVKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17N3O2/c1-9-11(14(15)16)7-12-13(9)8-10-5-3-2-4-6-10;1-9-11(14(15)16)8-13(12-9)7-10-5-3-2-4-6-10/h7,10H,2-6,8H2,1H3;8,10H,2-7H2,1H3.
What are the key properties of 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole?
1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole has a molecular weight of 446.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-methyl-4-nitropyrazole;1-(cyclohexylmethyl)-5-methyl-4-nitropyrazole is sourced from PubChem (CID 159686175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).