1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol

C17H29BrN2O — CID 114633160

IUPAC1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
SMILESCCC(C)(C)C1CCC(O)(c2c(Br)cnn2C(C)C)CC1
InChIInChI=1S/C17H29BrN2O/c1-6-16(4,5)13-7-9-17(21,10-8-13)15-14(18)11-19-20(15)12(2)3/h11-13,21H,6-10H2,1-5H3
InChIKeyJEDPLHSFMFJTSD-UHFFFAOYSA-N
MW357.34 g/mol
LogP5.04
Rot. Bonds4

About 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol (PubChem CID 114633160) has the molecular formula C17H29BrN2O and a molecular weight of 357.34 g/mol. Its IUPAC name is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
PubChem CID114633160
Molecular FormulaC17H29BrN2O
Molecular Weight357.34 g/mol
Exact Mass356.15
IUPAC Name1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
SMILESCCC(C)(C)C1CCC(O)(c2c(Br)cnn2C(C)C)CC1
InChIInChI=1S/C17H29BrN2O/c1-6-16(4,5)13-7-9-17(21,10-8-13)15-14(18)11-19-20(15)12(2)3/h11-13,21H,6-10H2,1-5H3
InChIKeyJEDPLHSFMFJTSD-UHFFFAOYSA-N
XLogP5.04
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.34
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-ethylcycloheptan-1-ol
CID 114636272
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-ethylcyclohexan-1-ol
CID 114635903
1-(1-ethyl-4-methoxypyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol
CID 114633162
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)thietan-3-ol
CID 131123184
4-(2-methylbutan-2-yl)-1-pyrimidin-5-ylcyclohexan-1-ol
CID 55078560
tert-butyl 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-hydroxyazetidine-1-carboxylate
CID 114636484
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,3,5-trimethylcyclohexan-1-ol
CID 114633147
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2,5-dimethylcyclohexan-1-ol
CID 114636081
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 114637837
4-bromo-5-[(1S,5R)-6-oxabicyclo[3.1.0]hexan-1-yl]-1-propan-2-ylpyrazole
CID 125427160
2-(4-bromo-1-propan-2-ylpyrazol-5-yl)-3-methylpentan-2-ol
CID 114633735
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
The IUPAC name of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol (CID 114633160) is 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol.
What is the SMILES notation for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
The canonical SMILES for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol is CCC(C)(C)C1CCC(O)(c2c(Br)cnn2C(C)C)CC1.
What is the InChIKey of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
The InChIKey is JEDPLHSFMFJTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrN2O/c1-6-16(4,5)13-7-9-17(21,10-8-13)15-14(18)11-19-20(15)12(2)3/h11-13,21H,6-10H2,1-5H3.
What are the key properties of 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol?
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol has a molecular weight of 357.34 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-4-(2-methylbutan-2-yl)cyclohexan-1-ol is sourced from PubChem (CID 114633160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).