1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole

C19H25N3O — CID 167856271

IUPAC1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole
SMILESc1ccc(Cn2cc(CN3CC(C4CCOCC4)C3)cn2)cc1
InChIInChI=1S/C19H25N3O/c1-2-4-16(5-3-1)12-22-13-17(10-20-22)11-21-14-19(15-21)18-6-8-23-9-7-18/h1-5,10,13,18-19H,6-9,11-12,14-15H2
InChIKeyUMEHMGWCAGVJNN-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.79
Rot. Bonds5

About 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole

1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole (PubChem CID 167856271) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole
PubChem CID167856271
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole
SMILESc1ccc(Cn2cc(CN3CC(C4CCOCC4)C3)cn2)cc1
InChIInChI=1S/C19H25N3O/c1-2-4-16(5-3-1)12-22-13-17(10-20-22)11-21-14-19(15-21)18-6-8-23-9-7-18/h1-5,10,13,18-19H,6-9,11-12,14-15H2
InChIKeyUMEHMGWCAGVJNN-UHFFFAOYSA-N
XLogP2.79
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 155910754
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CID 117233849
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
(5R,7R)-9-[(1-benzylpyrazol-4-yl)methyl]-7-methyl-2,6-dioxa-9-azaspiro[4.5]decane
CID 125140111
1-[1-[(1-benzylpyrazol-4-yl)methyl]pyrrolidin-3-yl]piperazine
CID 120967671
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(3S,4R)-1-[(1-benzylpyrazol-4-yl)methyl]-3-imidazol-1-yl-4-methylpiperidine
CID 124776982
2-(1-benzylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 122235493
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 166298244
1-[(1-methylpyrazol-4-yl)methyl]-4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidine
CID 45205063
1-[(1-benzylpyrazol-4-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691484

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole?
The IUPAC name of 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole (CID 167856271) is 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole?
The canonical SMILES for 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole is c1ccc(Cn2cc(CN3CC(C4CCOCC4)C3)cn2)cc1.
What is the InChIKey of 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole?
The InChIKey is UMEHMGWCAGVJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-2-4-16(5-3-1)12-22-13-17(10-20-22)11-21-14-19(15-21)18-6-8-23-9-7-18/h1-5,10,13,18-19H,6-9,11-12,14-15H2.
What are the key properties of 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole?
1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole has a molecular weight of 311.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[3-(oxan-4-yl)azetidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 167856271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).