methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate

C22H25N3O2 — CID 26321383

IUPACmethyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate
SMILESCOC(=O)CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIInChI=1S/C22H25N3O2/c1-16-8-10-20(11-9-16)25-14-19(13-24(3)15-21(26)27-4)22(23-25)18-7-5-6-17(2)12-18/h5-12,14H,13,15H2,1-4H3
InChIKeyISTORYVFYSBNMR-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.76
Rot. Bonds6

About methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate

methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate (PubChem CID 26321383) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate
PubChem CID26321383
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Namemethyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate
SMILESCOC(=O)CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1
InChIInChI=1S/C22H25N3O2/c1-16-8-10-20(11-9-16)25-14-19(13-24(3)15-21(26)27-4)22(23-25)18-7-5-6-17(2)12-18/h5-12,14H,13,15H2,1-4H3
InChIKeyISTORYVFYSBNMR-UHFFFAOYSA-N
XLogP3.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate (CID 26321383) is methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate is COC(=O)CN(C)Cc1cn(-c2ccc(C)cc2)nc1-c1cccc(C)c1.
What is the InChIKey of methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate?
The InChIKey is ISTORYVFYSBNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-8-10-20(11-9-16)25-14-19(13-24(3)15-21(26)27-4)22(23-25)18-7-5-6-17(2)12-18/h5-12,14H,13,15H2,1-4H3.
What are the key properties of methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate?
methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate has a molecular weight of 363.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl]amino]acetate is sourced from PubChem (CID 26321383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).