5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole

C18H31BrN2 — CID 66049569

IUPAC5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H31BrN2/c1-6-21-16(11-14(2)20-21)12-18(13-19)9-7-15(8-10-18)17(3,4)5/h11,15H,6-10,12-13H2,1-5H3
InChIKeyDQOLJZNOOBEJCC-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.37
Rot. Bonds4

About 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole

5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole (PubChem CID 66049569) has the molecular formula C18H31BrN2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole
PubChem CID66049569
Molecular FormulaC18H31BrN2
Molecular Weight355.36 g/mol
Exact Mass354.17
IUPAC Name5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)cc1CC1(CBr)CCC(C(C)(C)C)CC1
InChIInChI=1S/C18H31BrN2/c1-6-21-16(11-14(2)20-21)12-18(13-19)9-7-15(8-10-18)17(3,4)5/h11,15H,6-10,12-13H2,1-5H3
InChIKeyDQOLJZNOOBEJCC-UHFFFAOYSA-N
XLogP5.37
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole (CID 66049569) is 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole is CCn1nc(C)cc1CC1(CBr)CCC(C(C)(C)C)CC1.
What is the InChIKey of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole?
The InChIKey is DQOLJZNOOBEJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BrN2/c1-6-21-16(11-14(2)20-21)12-18(13-19)9-7-15(8-10-18)17(3,4)5/h11,15H,6-10,12-13H2,1-5H3.
What are the key properties of 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole?
5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole has a molecular weight of 355.36 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(bromomethyl)-4-tert-butylcyclohexyl]methyl]-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 66049569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).