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

C21H22FN3O2 — CID 42528122

IUPACmethyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1
InChIInChI=1S/C21H22FN3O2/c1-15-6-4-9-19(10-15)25-13-17(12-24(2)14-20(26)27-3)21(23-25)16-7-5-8-18(22)11-16/h4-11,13H,12,14H2,1-3H3
InChIKeyLNVBBLOJTYASQF-UHFFFAOYSA-N
MW367.42 g/mol
LogP3.59
Rot. Bonds6

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

methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate (PubChem CID 42528122) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate
PubChem CID42528122
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Namemethyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1
InChIInChI=1S/C21H22FN3O2/c1-15-6-4-9-19(10-15)25-13-17(12-24(2)14-20(26)27-3)21(23-25)16-7-5-8-18(22)11-16/h4-11,13H,12,14H2,1-3H3
InChIKeyLNVBBLOJTYASQF-UHFFFAOYSA-N
XLogP3.59
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate?
The IUPAC name of methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate (CID 42528122) is methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate is COC(=O)CN(C)Cc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1.
What is the InChIKey of methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate?
The InChIKey is LNVBBLOJTYASQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-15-6-4-9-19(10-15)25-13-17(12-24(2)14-20(26)27-3)21(23-25)16-7-5-8-18(22)11-16/h4-11,13H,12,14H2,1-3H3.
What are the key properties of methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate?
methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate has a molecular weight of 367.42 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl-methylamino]acetate is sourced from PubChem (CID 42528122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).