[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone

C15H24BrN3O2 — CID 103450851

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
SMILESCC1CCC(O)(C(=O)c2c(Br)cnn2CCN(C)C)CC1
InChIInChI=1S/C15H24BrN3O2/c1-11-4-6-15(21,7-5-11)14(20)13-12(16)10-17-19(13)9-8-18(2)3/h10-11,21H,4-9H2,1-3H3
InChIKeyCUOVFOLNTDUHAX-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.33
Rot. Bonds5

About [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone (PubChem CID 103450851) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
PubChem CID103450851
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone
SMILESCC1CCC(O)(C(=O)c2c(Br)cnn2CCN(C)C)CC1
InChIInChI=1S/C15H24BrN3O2/c1-11-4-6-15(21,7-5-11)14(20)13-12(16)10-17-19(13)9-8-18(2)3/h10-11,21H,4-9H2,1-3H3
InChIKeyCUOVFOLNTDUHAX-UHFFFAOYSA-N
XLogP2.33
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-methylcyclopentyl)methanone
CID 115804119
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
CID 114640708
[1-(aminomethyl)cyclohexyl]-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114670687
7-bicyclo[4.1.0]heptanyl-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 115804218
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(2-methyloxolan-2-yl)methanone
CID 114641610
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylpropan-1-one
CID 115804269
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455930
1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2,4-dimethylcyclohexan-1-ol
CID 114636069
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(oxolan-3-yl)methanone
CID 114640598
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642013
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
CID 114669133

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone (CID 103450851) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone is CC1CCC(O)(C(=O)c2c(Br)cnn2CCN(C)C)CC1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone?
The InChIKey is CUOVFOLNTDUHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-11-4-6-15(21,7-5-11)14(20)13-12(16)10-17-19(13)9-8-18(2)3/h10-11,21H,4-9H2,1-3H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone has a molecular weight of 358.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(1-hydroxy-4-methylcyclohexyl)methanone is sourced from PubChem (CID 103450851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).