2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone

C14H22BrN3O — CID 116569367

IUPAC2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1(C)CCCNC1
InChIInChI=1S/C14H22BrN3O/c1-4-18-11(13(15)10(2)17-18)8-12(19)14(3)6-5-7-16-9-14/h16H,4-9H2,1-3H3
InChIKeyUGFOGLDUGQNGGL-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.48
Rot. Bonds4

About 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone

2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone (PubChem CID 116569367) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
PubChem CID116569367
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone
SMILESCCn1nc(C)c(Br)c1CC(=O)C1(C)CCCNC1
InChIInChI=1S/C14H22BrN3O/c1-4-18-11(13(15)10(2)17-18)8-12(19)14(3)6-5-7-16-9-14/h16H,4-9H2,1-3H3
InChIKeyUGFOGLDUGQNGGL-UHFFFAOYSA-N
XLogP2.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-aminocyclohexyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116550456
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116570045
1-(1-aminocyclopropyl)-2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)ethanone
CID 116576526
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187134
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(1-methoxy-3-methylcyclohexyl)ethanone
CID 116749744
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-2-propan-2-ylazepane
CID 79118212
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
CID 116572792
2-(4-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569459
4-bromo-1-ethyl-5-[(2-ethylpyrrolidin-2-yl)methyl]-3-methylpyrazole
CID 66466236
[4-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]piperidin-4-yl]methanol
CID 66025196
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1,1-difluoropropan-2-one
CID 112574212
2-(2-methylphenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 116569463

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone?
The IUPAC name of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone (CID 116569367) is 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone?
The canonical SMILES for 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone is CCn1nc(C)c(Br)c1CC(=O)C1(C)CCCNC1.
What is the InChIKey of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone?
The InChIKey is UGFOGLDUGQNGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-4-18-11(13(15)10(2)17-18)8-12(19)14(3)6-5-7-16-9-14/h16H,4-9H2,1-3H3.
What are the key properties of 2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone?
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone has a molecular weight of 328.25 g/mol, XLogP of 2.48, 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-ethyl-3-methylpyrazol-5-yl)-1-(3-methylpiperidin-3-yl)ethanone is sourced from PubChem (CID 116569367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).