1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol

C15H26BrN3O — CID 114635932

IUPAC1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
SMILESCN(C)CCn1ncc(Br)c1C1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H26BrN3O/c1-14(2)5-7-15(20,8-6-14)13-12(16)11-17-19(13)10-9-18(3)4/h11,20H,5-10H2,1-4H3
InChIKeyXPJCMMCQYCFBKC-UHFFFAOYSA-N
MW344.30 g/mol
LogP2.99
Rot. Bonds4

About 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol

1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol (PubChem CID 114635932) has the molecular formula C15H26BrN3O and a molecular weight of 344.30 g/mol. Its IUPAC name is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
PubChem CID114635932
Molecular FormulaC15H26BrN3O
Molecular Weight344.30 g/mol
Exact Mass343.13
IUPAC Name1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol
SMILESCN(C)CCn1ncc(Br)c1C1(O)CCC(C)(C)CC1
InChIInChI=1S/C15H26BrN3O/c1-14(2)5-7-15(20,8-6-14)13-12(16)11-17-19(13)10-9-18(3)4/h11,20H,5-10H2,1-4H3
InChIKeyXPJCMMCQYCFBKC-UHFFFAOYSA-N
XLogP2.99
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-1-methylpiperidin-3-ol
CID 114637451
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-propan-2-ylcyclobutan-1-ol
CID 103564281
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,4-dimethylcyclohexan-1-ol
CID 114636069
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-4,4-dimethylcycloheptan-1-ol
CID 114636278
1-(4-bromo-1-methylpyrazol-5-yl)-4,4-dimethylcyclohexan-1-ol
CID 114635925
2-[4-bromo-5-(3-bromo-1-methylcyclopentyl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114665738
2-[4-bromo-5-(2-methylazepan-2-yl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114657327
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]cycloheptan-1-ol
CID 114633263
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
CID 103450851
2-[4-bromo-5-(2-propylpyrrolidin-2-yl)pyrazol-1-yl]-N,N-dimethylethanamine
CID 114656453

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol (CID 114635932) is 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol is CN(C)CCn1ncc(Br)c1C1(O)CCC(C)(C)CC1.
What is the InChIKey of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol?
The InChIKey is XPJCMMCQYCFBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrN3O/c1-14(2)5-7-15(20,8-6-14)13-12(16)11-17-19(13)10-9-18(3)4/h11,20H,5-10H2,1-4H3.
What are the key properties of 1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol?
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol has a molecular weight of 344.30 g/mol, XLogP of 2.99, 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-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylcyclohexan-1-ol is sourced from PubChem (CID 114635932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).