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

C15H23BrN2O2 — CID 103450367

IUPAC2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2(O)CCCCCC2)c1Br
InChIInChI=1S/C15H23BrN2O2/c1-3-11-14(16)12(18(2)17-11)10-13(19)15(20)8-6-4-5-7-9-15/h20H,3-10H2,1-2H3
InChIKeyHGYDJFMQYUPNCG-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.94
Rot. Bonds4

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

2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone (PubChem CID 103450367) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
PubChem CID103450367
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone
SMILESCCc1nn(C)c(CC(=O)C2(O)CCCCCC2)c1Br
InChIInChI=1S/C15H23BrN2O2/c1-3-11-14(16)12(18(2)17-11)10-13(19)15(20)8-6-4-5-7-9-15/h20H,3-10H2,1-2H3
InChIKeyHGYDJFMQYUPNCG-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(aminomethyl)cycloheptyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116602224
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107187107
1-[2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 103451661
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(2,2-dimethylcyclopentyl)ethanone
CID 107187109
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-hydroxybutan-2-one
CID 103451555
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-3-methylbutan-2-one
CID 79197859
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3,3-dimethylpentan-2-one
CID 114978046
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(3,5-dibromophenyl)ethanone
CID 107976985
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047382
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-(methylamino)pentan-2-one
CID 116555735
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone?
The IUPAC name of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone (CID 103450367) is 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone.
What is the SMILES notation for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone?
The canonical SMILES for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone is CCc1nn(C)c(CC(=O)C2(O)CCCCCC2)c1Br.
What is the InChIKey of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone?
The InChIKey is HGYDJFMQYUPNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-3-11-14(16)12(18(2)17-11)10-13(19)15(20)8-6-4-5-7-9-15/h20H,3-10H2,1-2H3.
What are the key properties of 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone?
2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone has a molecular weight of 343.27 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-1-(1-hydroxycycloheptyl)ethanone is sourced from PubChem (CID 103450367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).