1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol

C15H25BrN2O2 — CID 114636278

IUPAC1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
SMILESCOCCn1ncc(Br)c1C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C15H25BrN2O2/c1-14(2)5-4-6-15(19,8-7-14)13-12(16)11-17-18(13)9-10-20-3/h11,19H,4-10H2,1-3H3
InChIKeyYMWBCTUZGHAGAX-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.47
Rot. Bonds4

About 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol

1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol (PubChem CID 114636278) has the molecular formula C15H25BrN2O2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
PubChem CID114636278
Molecular FormulaC15H25BrN2O2
Molecular Weight345.28 g/mol
Exact Mass344.11
IUPAC Name1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
SMILESCOCCn1ncc(Br)c1C1(O)CCCC(C)(C)CC1
InChIInChI=1S/C15H25BrN2O2/c1-14(2)5-4-6-15(19,8-7-14)13-12(16)11-17-18(13)9-10-20-3/h11,19H,4-10H2,1-3H3
InChIKeyYMWBCTUZGHAGAX-UHFFFAOYSA-N
XLogP3.47
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
CID 114635932
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]cyclobutan-1-ol
CID 114636731
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-8-azabicyclo[3.2.1]octan-3-ol
CID 114634004
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
3-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylcyclopentan-1-ol
CID 114665161
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 114637505
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-4-propylcycloheptan-1-ol
CID 114636297
2-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-propan-2-ylazepane
CID 114657368
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
1-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-hydroxymethyl]cyclohexan-1-ol
CID 103451810

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol?
The IUPAC name of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol (CID 114636278) is 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol.
What is the SMILES notation for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol?
The canonical SMILES for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol is COCCn1ncc(Br)c1C1(O)CCCC(C)(C)CC1.
What is the InChIKey of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol?
The InChIKey is YMWBCTUZGHAGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2O2/c1-14(2)5-4-6-15(19,8-7-14)13-12(16)11-17-18(13)9-10-20-3/h11,19H,4-10H2,1-3H3.
What are the key properties of 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol?
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol has a molecular weight of 345.28 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol is sourced from PubChem (CID 114636278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).