3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole

C22H25N3O — CID 166398369

IUPAC3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole
SMILESCc1ccc(-n2cc(CN3CC(COc4ccccc4)C3)c(C)n2)cc1
InChIInChI=1S/C22H25N3O/c1-17-8-10-21(11-9-17)25-15-20(18(2)23-25)14-24-12-19(13-24)16-26-22-6-4-3-5-7-22/h3-11,15,19H,12-14,16H2,1-2H3
InChIKeyKYZCAKYNEHVETO-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.00
Rot. Bonds6

About 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole

3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole (PubChem CID 166398369) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole
PubChem CID166398369
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole
SMILESCc1ccc(-n2cc(CN3CC(COc4ccccc4)C3)c(C)n2)cc1
InChIInChI=1S/C22H25N3O/c1-17-8-10-21(11-9-17)25-15-20(18(2)23-25)14-24-12-19(13-24)16-26-22-6-4-3-5-7-22/h3-11,15,19H,12-14,16H2,1-2H3
InChIKeyKYZCAKYNEHVETO-UHFFFAOYSA-N
XLogP4.00
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole?
The IUPAC name of 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole (CID 166398369) is 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole is Cc1ccc(-n2cc(CN3CC(COc4ccccc4)C3)c(C)n2)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole?
The InChIKey is KYZCAKYNEHVETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-17-8-10-21(11-9-17)25-15-20(18(2)23-25)14-24-12-19(13-24)16-26-22-6-4-3-5-7-22/h3-11,15,19H,12-14,16H2,1-2H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole?
3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole has a molecular weight of 347.46 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)-4-[[3-(phenoxymethyl)azetidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 166398369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).