methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate

C21H20F3N3O3 — CID 90109231

IUPACmethyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-n2ccc(-c3ccc(OC(F)(F)F)cc3C)n2)ccc1C
InChIInChI=1S/C21H20F3N3O3/c1-13-4-5-16(11-15(13)12-25-20(28)29-3)27-9-8-19(26-27)18-7-6-17(10-14(18)2)30-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyJMSISJFVZXRMGV-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.91
Rot. Bonds5

About methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate

methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 90109231) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate
PubChem CID90109231
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Namemethyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-n2ccc(-c3ccc(OC(F)(F)F)cc3C)n2)ccc1C
InChIInChI=1S/C21H20F3N3O3/c1-13-4-5-16(11-15(13)12-25-20(28)29-3)27-9-8-19(26-27)18-7-6-17(10-14(18)2)30-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28)
InChIKeyJMSISJFVZXRMGV-UHFFFAOYSA-N
XLogP4.91
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate (CID 90109231) is methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate is COC(=O)NCc1cc(-n2ccc(-c3ccc(OC(F)(F)F)cc3C)n2)ccc1C.
What is the InChIKey of methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate?
The InChIKey is JMSISJFVZXRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-4-5-16(11-15(13)12-25-20(28)29-3)27-9-8-19(26-27)18-7-6-17(10-14(18)2)30-21(22,23)24/h4-11H,12H2,1-3H3,(H,25,28).
What are the key properties of methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate?
methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 419.40 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-methyl-5-[3-[2-methyl-4-(trifluoromethoxy)phenyl]pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 90109231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).