2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

C16H25BrN2O2 — CID 114637505

IUPAC2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCOCCn1ncc(Br)c1C1(O)C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C16H25BrN2O2/c1-14(2)11-5-6-15(3,9-11)16(14,20)13-12(17)10-18-19(13)7-8-21-4/h10-11,20H,5-9H2,1-4H3
InChIKeyNRLZZNXZGJVGTI-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.33
Rot. Bonds4

About 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol

2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 114637505) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID114637505
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
SMILESCOCCn1ncc(Br)c1C1(O)C2(C)CCC(C2)C1(C)C
InChIInChI=1S/C16H25BrN2O2/c1-14(2)11-5-6-15(3,9-11)16(14,20)13-12(17)10-18-19(13)7-8-21-4/h10-11,20H,5-9H2,1-4H3
InChIKeyNRLZZNXZGJVGTI-UHFFFAOYSA-N
XLogP3.33
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
2-(4-methoxy-1-methylpyrazol-5-yl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 114637506
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethyloxan-4-ol
CID 114635847
4-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-ethyl-2-methyloxan-4-ol
CID 114635862
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
CID 114657368
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4-fluoro-2,3-dihydroinden-1-ol
CID 114637980
3-amino-1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]cyclopentan-1-ol
CID 114637213
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-propylcyclohexan-1-ol
CID 114633115
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]cyclopentan-1-ol
CID 114662410

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol (CID 114637505) is 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is COCCn1ncc(Br)c1C1(O)C2(C)CCC(C2)C1(C)C.
What is the InChIKey of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is NRLZZNXZGJVGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-14(2)11-5-6-15(3,9-11)16(14,20)13-12(17)10-18-19(13)7-8-21-4/h10-11,20H,5-9H2,1-4H3.
What are the key properties of 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol?
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 357.29 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 114637505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).