4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole

C9H13BrN2O — CID 114667610

IUPAC4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole
SMILESCCCn1ncc(Br)c1CC1CO1
InChIInChI=1S/C9H13BrN2O/c1-2-3-12-9(4-7-6-13-7)8(10)5-11-12/h5,7H,2-4,6H2,1H3
InChIKeyQMDHKLBOMLCQSB-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.00
Rot. Bonds4

About 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole

4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole (PubChem CID 114667610) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole.

Molecular Properties

Compound Name4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole
PubChem CID114667610
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole
SMILESCCCn1ncc(Br)c1CC1CO1
InChIInChI=1S/C9H13BrN2O/c1-2-3-12-9(4-7-6-13-7)8(10)5-11-12/h5,7H,2-4,6H2,1H3
InChIKeyQMDHKLBOMLCQSB-UHFFFAOYSA-N
XLogP2.00
TPSA30.35 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 ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-1-propylpyrazol-5-yl)methyl]-5-methylpiperidine
CID 114662324
2-(4-bromo-1-propylpyrazol-5-yl)ethanamine
CID 114662670
1-(4-bromo-1-propylpyrazol-5-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 103543836
2-(4-bromo-1-propylpyrazol-5-yl)cyclobutan-1-amine
CID 114666406
1-(4-bromo-1-propylpyrazol-5-yl)-2-(oxan-2-yl)ethanone
CID 114642345
4-bromo-5-(3-chlorocyclopenten-1-yl)-1-propylpyrazole
CID 114665700
4-methoxy-1-methyl-5-(oxiran-2-ylmethyl)pyrazole
CID 114667613
(4-bromo-1-propylpyrazol-5-yl)-(3-methyloxolan-2-yl)methanone
CID 115804474
1-(4-bromo-1-propylpyrazol-5-yl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 114647467
4-(4-bromo-1-propylpyrazol-5-yl)-2,6-dimethyloxan-4-ol
CID 114637699
4-bromo-5-(2-bromocyclohexyl)-1-propylpyrazole
CID 114662597
(4-bromo-1-propylpyrazol-5-yl)-(oxan-2-yl)methanone
CID 115804718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole?
The IUPAC name of 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole (CID 114667610) is 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole.
What is the SMILES notation for 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole?
The canonical SMILES for 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole is CCCn1ncc(Br)c1CC1CO1.
What is the InChIKey of 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole?
The InChIKey is QMDHKLBOMLCQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-2-3-12-9(4-7-6-13-7)8(10)5-11-12/h5,7H,2-4,6H2,1H3.
What are the key properties of 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole?
4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole has a molecular weight of 245.12 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(oxiran-2-ylmethyl)-1-propylpyrazole is sourced from PubChem (CID 114667610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).