3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one

C12H15BrN2O — CID 114663716

IUPAC3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one
SMILESCC(C)n1ncc(Br)c1C1=CC(=O)CCC1
InChIInChI=1S/C12H15BrN2O/c1-8(2)15-12(11(13)7-14-15)9-4-3-5-10(16)6-9/h6-8H,3-5H2,1-2H3
InChIKeyKAHZSUXPJOAFSU-UHFFFAOYSA-N
MW283.17 g/mol
LogP3.36
Rot. Bonds2

About 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one

3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one (PubChem CID 114663716) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one
PubChem CID114663716
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one
SMILESCC(C)n1ncc(Br)c1C1=CC(=O)CCC1
InChIInChI=1S/C12H15BrN2O/c1-8(2)15-12(11(13)7-14-15)9-4-3-5-10(16)6-9/h6-8H,3-5H2,1-2H3
InChIKeyKAHZSUXPJOAFSU-UHFFFAOYSA-N
XLogP3.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2,3-dihydro-1H-inden-5-yl)methanamine
CID 105042167
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)-5,5-dimethylcyclohex-2-en-1-amine
CID 114664776
3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-amine
CID 114664764
3-(4-chloro-1-propan-2-ylpyrazol-5-yl)cyclohept-2-en-1-amine
CID 107383350
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanone
CID 115805221
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-methoxy-2-methylpropan-1-ol
CID 114644662
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopentyl)methanamine
CID 105042004
N-[3-(4-bromo-1-propan-2-ylpyrazol-5-yl)butan-2-yl]cyclopropanamine
CID 114662979
6-bicyclo[3.1.0]hexanyl-(4-bromo-1-propan-2-ylpyrazol-5-yl)methanol
CID 115835341
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methylcyclopentyl)methanone
CID 107187514
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(1-methoxycyclohexyl)methanamine
CID 114661786

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one (CID 114663716) is 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one is CC(C)n1ncc(Br)c1C1=CC(=O)CCC1.
What is the InChIKey of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one?
The InChIKey is KAHZSUXPJOAFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-8(2)15-12(11(13)7-14-15)9-4-3-5-10(16)6-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one?
3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one has a molecular weight of 283.17 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-1-propan-2-ylpyrazol-5-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 114663716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).