1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one

C9H13BrN2O — CID 114663538

IUPAC1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one
SMILESCCC(=O)CCc1c(Br)cnn1C
InChIInChI=1S/C9H13BrN2O/c1-3-7(13)4-5-9-8(10)6-11-12(9)2/h6H,3-5H2,1-2H3
InChIKeyIDFNREDSQNVDJU-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.09
Rot. Bonds4

About 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one

1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one (PubChem CID 114663538) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one
PubChem CID114663538
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one
SMILESCCC(=O)CCc1c(Br)cnn1C
InChIInChI=1S/C9H13BrN2O/c1-3-7(13)4-5-9-8(10)6-11-12(9)2/h6H,3-5H2,1-2H3
InChIKeyIDFNREDSQNVDJU-UHFFFAOYSA-N
XLogP2.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)hexan-3-one
CID 114663551
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]propanamide
CID 19296614
4-bromo-5-(3-bromopropyl)-1-methylpyrazole
CID 114665343
1-(4-chloro-1-propylpyrazol-5-yl)pentan-3-one
CID 114663535
(4-bromo-1-methylpyrazol-5-yl)methanamine
CID 17024779
N-[(4-bromo-1-methylpyrazol-5-yl)methyl]cyclopropanecarboxamide
CID 19294775
ethyl 2-amino-3-(4-bromo-1-methylpyrazol-5-yl)propanoate
CID 83441099
1-(4-bromo-1-methylpyrazol-5-yl)decan-1-one
CID 115814816
2-(4-bromo-1-methylpyrazol-5-yl)-N-(2-methoxyethyl)ethanamine
CID 114662838
3-(4-bromo-1-methylpyrazol-5-yl)-1-cyclopropylpropan-1-ol
CID 114665001
[1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-2-yl] carbamate
CID 150242419
1-(4-bromo-1-methylpyrazol-5-yl)-4-methylpentan-1-one
CID 114639523

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one?
The IUPAC name of 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one (CID 114663538) is 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one.
What is the SMILES notation for 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one?
The canonical SMILES for 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one is CCC(=O)CCc1c(Br)cnn1C.
What is the InChIKey of 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one?
The InChIKey is IDFNREDSQNVDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-3-7(13)4-5-9-8(10)6-11-12(9)2/h6H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one?
1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one has a molecular weight of 245.12 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-methylpyrazol-5-yl)pentan-3-one is sourced from PubChem (CID 114663538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).