4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole

C12H20BrN3O — CID 83066068

IUPAC4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
SMILESCCc1nn(CC)c(COC2(C)CNC2)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-9-11(13)10(16(5-2)15-9)6-17-12(3)7-14-8-12/h14H,4-8H2,1-3H3
InChIKeyOVAQJLZNXLKQPN-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.11
Rot. Bonds5

About 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole

4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole (PubChem CID 83066068) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
PubChem CID83066068
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole
SMILESCCc1nn(CC)c(COC2(C)CNC2)c1Br
InChIInChI=1S/C12H20BrN3O/c1-4-9-11(13)10(16(5-2)15-9)6-17-12(3)7-14-8-12/h14H,4-8H2,1-3H3
InChIKeyOVAQJLZNXLKQPN-UHFFFAOYSA-N
XLogP2.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]piperidine
CID 66245604
4-bromo-1,3-diethyl-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)pyrazole
CID 102722648
4-bromo-1,3-diethyl-5-(1,1,1-trifluoropropan-2-yloxymethyl)pyrazole
CID 66276780
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclooctan-1-amine
CID 80603664
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-3,3-dimethylcyclopentan-1-amine
CID 80692467
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-N-methylcyclohexan-1-amine
CID 102633202
2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753161
[2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(1-methylcyclopropyl)ethyl]hydrazine
CID 105253505
2-[(4-bromo-1,3-diethylpyrazol-5-yl)methoxy]-3-fluorobenzaldehyde
CID 115955823
1-[1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797179
N-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-1-[4-(chloromethyl)phenyl]methanamine
CID 107233054
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbonitrile
CID 107160828

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole?
The IUPAC name of 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole (CID 83066068) is 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole.
What is the SMILES notation for 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole?
The canonical SMILES for 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole is CCc1nn(CC)c(COC2(C)CNC2)c1Br.
What is the InChIKey of 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole?
The InChIKey is OVAQJLZNXLKQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-9-11(13)10(16(5-2)15-9)6-17-12(3)7-14-8-12/h14H,4-8H2,1-3H3.
What are the key properties of 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole?
4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole has a molecular weight of 302.22 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-diethyl-5-[(3-methylazetidin-3-yl)oxymethyl]pyrazole is sourced from PubChem (CID 83066068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).