[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone

C16H26BrN3O — CID 114640708

IUPAC[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1CCC(C)(C)CC1
InChIInChI=1S/C16H26BrN3O/c1-16(2)7-5-12(6-8-16)15(21)14-13(17)11-18-20(14)10-9-19(3)4/h11-12H,5-10H2,1-4H3
InChIKeyVWWZDMJZNSRHNQ-UHFFFAOYSA-N
MW356.31 g/mol
LogP3.61
Rot. Bonds5

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

[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone (PubChem CID 114640708) has the molecular formula C16H26BrN3O and a molecular weight of 356.31 g/mol. Its IUPAC name is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
PubChem CID114640708
Molecular FormulaC16H26BrN3O
Molecular Weight356.31 g/mol
Exact Mass355.13
IUPAC Name[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone
SMILESCN(C)CCn1ncc(Br)c1C(=O)C1CCC(C)(C)CC1
InChIInChI=1S/C16H26BrN3O/c1-16(2)7-5-12(6-8-16)15(21)14-13(17)11-18-20(14)10-9-19(3)4/h11-12H,5-10H2,1-4H3
InChIKeyVWWZDMJZNSRHNQ-UHFFFAOYSA-N
XLogP3.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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]-(oxolan-3-yl)methanone
CID 114640598
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-pyrrolidin-3-ylmethanone
CID 114669133
[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
(1-aminocyclopropyl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669527
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
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(3-methyl-1,4-dithian-2-yl)methanone
CID 114642013
(4-aminocyclopent-2-en-1-yl)-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]methanone
CID 114669933
[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]-4,4-dimethylcyclohexan-1-ol
CID 114635932

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone?
The IUPAC name of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone (CID 114640708) is [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone?
The canonical SMILES for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone is CN(C)CCn1ncc(Br)c1C(=O)C1CCC(C)(C)CC1.
What is the InChIKey of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone?
The InChIKey is VWWZDMJZNSRHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrN3O/c1-16(2)7-5-12(6-8-16)15(21)14-13(17)11-18-20(14)10-9-19(3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone?
[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone has a molecular weight of 356.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-(4,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 114640708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).