1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol

C14H25BrN2O — CID 115834803

IUPAC1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol
SMILESCCn1ncc(Br)c1C(O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H25BrN2O/c1-6-17-13(11(15)9-16-17)12(18)7-10(2)8-14(3,4)5/h9-10,12,18H,6-8H2,1-5H3
InChIKeyDNWCWCLCQJQGNO-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol

1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol (PubChem CID 115834803) has the molecular formula C14H25BrN2O and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol.

Molecular Properties

Compound Name1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol
PubChem CID115834803
Molecular FormulaC14H25BrN2O
Molecular Weight317.27 g/mol
Exact Mass316.12
IUPAC Name1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol
SMILESCCn1ncc(Br)c1C(O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H25BrN2O/c1-6-17-13(11(15)9-16-17)12(18)7-10(2)8-14(3,4)5/h9-10,12,18H,6-8H2,1-5H3
InChIKeyDNWCWCLCQJQGNO-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-bromo-1-ethylpyrazol-5-yl)ethanol
CID 114637716
1-(4-bromo-1-ethylpyrazol-5-yl)-2-[(2-methylpropan-2-yl)oxy]ethanol
CID 105127584
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3,3-dimethylbutan-1-ol
CID 114635717
1-(3-ethyltriazol-4-yl)-3,5,5-trimethylhexan-1-ol
CID 114213613
1-(4-bromo-1-ethylpyrazol-5-yl)-3-(dimethylamino)propan-1-ol
CID 114645175
1-(4-bromo-1-ethylpyrazol-5-yl)-4-methylsulfanylbutan-1-ol
CID 103089761
N-ethyl-1-(1-ethyl-4-methoxypyrazol-5-yl)-3,5,5-trimethylhexan-1-amine
CID 105047933
1-(4-bromo-1-ethylpyrazol-5-yl)-4-phenylbutan-1-ol
CID 67963767
1-(4-bromo-1-ethylpyrazol-5-yl)-2-cyclohexylethanol
CID 114637053
(4-bromo-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanol
CID 115834787
1-(4-bromo-1-ethylpyrazol-5-yl)-2-(6-methoxy-3-pyridinyl)ethanol
CID 114644859
(4-bromo-1-ethylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methanol
CID 114634828

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol?
The IUPAC name of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol (CID 115834803) is 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol.
What is the SMILES notation for 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol?
The canonical SMILES for 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol is CCn1ncc(Br)c1C(O)CC(C)CC(C)(C)C.
What is the InChIKey of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol?
The InChIKey is DNWCWCLCQJQGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O/c1-6-17-13(11(15)9-16-17)12(18)7-10(2)8-14(3,4)5/h9-10,12,18H,6-8H2,1-5H3.
What are the key properties of 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol?
1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol has a molecular weight of 317.27 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethylpyrazol-5-yl)-3,5,5-trimethylhexan-1-ol is sourced from PubChem (CID 115834803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).