methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

C20H16F5N3O3 — CID 156783784

IUPACmethyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3c(F)cc(OC(F)(F)F)cc3F)n2)ccc1C
InChIInChI=1S/C20H16F5N3O3/c1-11-3-4-12(7-13(11)10-26-19(29)30-2)17-5-6-28(27-17)18-15(21)8-14(9-16(18)22)31-20(23,24)25/h3-9H,10H2,1-2H3,(H,26,29)
InChIKeyBJKDTOMLCMBAGG-UHFFFAOYSA-N
MW441.36 g/mol
LogP4.88
Rot. Bonds5

About methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (PubChem CID 156783784) has the molecular formula C20H16F5N3O3 and a molecular weight of 441.36 g/mol. Its IUPAC name is methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
PubChem CID156783784
Molecular FormulaC20H16F5N3O3
Molecular Weight441.36 g/mol
Exact Mass441.11
IUPAC Namemethyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(-c2ccn(-c3c(F)cc(OC(F)(F)F)cc3F)n2)ccc1C
InChIInChI=1S/C20H16F5N3O3/c1-11-3-4-12(7-13(11)10-26-19(29)30-2)17-5-6-28(27-17)18-15(21)8-14(9-16(18)22)31-20(23,24)25/h3-9H,10H2,1-2H3,(H,26,29)
InChIKeyBJKDTOMLCMBAGG-UHFFFAOYSA-N
XLogP4.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate (CID 156783784) is methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is COC(=O)NCc1cc(-c2ccn(-c3c(F)cc(OC(F)(F)F)cc3F)n2)ccc1C.
What is the InChIKey of methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
The InChIKey is BJKDTOMLCMBAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O3/c1-11-3-4-12(7-13(11)10-26-19(29)30-2)17-5-6-28(27-17)18-15(21)8-14(9-16(18)22)31-20(23,24)25/h3-9H,10H2,1-2H3,(H,26,29).
What are the key properties of methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate has a molecular weight of 441.36 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[1-[2,6-difluoro-4-(trifluoromethoxy)phenyl]pyrazol-3-yl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 156783784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).