4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole

C9H13BrN2O2 — CID 139312696

IUPAC4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole
SMILESBrc1cn[nH]c1COC1CCCCO1
InChIInChI=1S/C9H13BrN2O2/c10-7-5-11-12-8(7)6-14-9-3-1-2-4-13-9/h5,9H,1-4,6H2,(H,11,12)
InChIKeyNYSVJHZPMPKQFP-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.22
Rot. Bonds3

About 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole

4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole (PubChem CID 139312696) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole
PubChem CID139312696
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole
SMILESBrc1cn[nH]c1COC1CCCCO1
InChIInChI=1S/C9H13BrN2O2/c10-7-5-11-12-8(7)6-14-9-3-1-2-4-13-9/h5,9H,1-4,6H2,(H,11,12)
InChIKeyNYSVJHZPMPKQFP-UHFFFAOYSA-N
XLogP2.22
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
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CID 126752253
2-(oxan-2-yloxymethyl)pyrimidine
CID 154401140
4-bromo-5-[(2S)-oxan-2-yl]-1H-pyrazole
CID 138634686
4-bromo-5-(oxan-2-yl)-1H-pyrazole
CID 68654841
5-(oxan-2-yloxymethyl)-1H-pyrazol-3-amine
CID 90166122
[3-(oxan-2-yloxymethyl)-2H-indazol-5-yl]methanol
CID 66745041
2-[(2-bromothiophen-3-yl)methoxy]oxane
CID 20815950
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
6-(oxan-2-yloxymethyl)-1H-furo[2,3-d]pyrimidin-2-one
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3-chloro-2-(oxan-2-yloxymethyl)pyridine
CID 168944061

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole (CID 139312696) is 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole is Brc1cn[nH]c1COC1CCCCO1.
What is the InChIKey of 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole?
The InChIKey is NYSVJHZPMPKQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c10-7-5-11-12-8(7)6-14-9-3-1-2-4-13-9/h5,9H,1-4,6H2,(H,11,12).
What are the key properties of 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole?
4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole has a molecular weight of 261.12 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(oxan-2-yloxymethyl)-1H-pyrazole is sourced from PubChem (CID 139312696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).