benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

C21H20F3N5O3 — CID 25148593

IUPACbenzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCNC(=O)N(C)c1c(NC(=O)OCc2ccccc2)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C21H20F3N5O3/c1-25-19(30)28(2)18-16(26-20(31)32-13-14-9-5-3-6-10-14)17(21(22,23)24)27-29(18)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyZCILFDUZZKUJIZ-UHFFFAOYSA-N
MW447.42 g/mol
LogP4.42
Rot. Bonds5

About benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate

benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (PubChem CID 25148593) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
PubChem CID25148593
Molecular FormulaC21H20F3N5O3
Molecular Weight447.42 g/mol
Exact Mass447.15
IUPAC Namebenzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate
SMILESCNC(=O)N(C)c1c(NC(=O)OCc2ccccc2)c(C(F)(F)F)nn1-c1ccccc1
InChIInChI=1S/C21H20F3N5O3/c1-25-19(30)28(2)18-16(26-20(31)32-13-14-9-5-3-6-10-14)17(21(22,23)24)27-29(18)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyZCILFDUZZKUJIZ-UHFFFAOYSA-N
XLogP4.42
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 1-(3-(((S)-2-aminopropanamido)methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 44578542
US10323022, Example 602
CID 71041006
US10323022, Example 601
CID 71041462
US10323022, Example 124
CID 71041643
US10323022, Example 123
CID 71041647
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
CID 41490179
(R)-1-(3-fluorophenyl)ethyl (1-methyl-4-(4-(2,2,2-trifluoroacetamido)phenyl)-1H-1,2,3-triazol-5-yl)carbamate
CID 162377577
Benzyl 4-[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]piperazine-1-carboxylate
CID 23014202
Benzyl 4-[2-(4-fluorophenyl)pyrazol-3-yl]piperazine-1-carboxylate
CID 68416123
(r)-2-[5-Amino-1-(2,2,2-trifluoro-ethyl)-1h-pyrazol-3-yl]-pyrrolidine-1-carboxylic acid benzyl ester
CID 69179870
Benzyl 2-[5-amino-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 69179873
benzyl 1-(3-(((S)-2-(tert-butoxycarbonyl)aminopropanamido) methyl)phenyl)-3-(trifluoromethyl)-1H-pyrazol-5-ylcarbamate
CID 69455919

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate (CID 25148593) is benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is CNC(=O)N(C)c1c(NC(=O)OCc2ccccc2)c(C(F)(F)F)nn1-c1ccccc1.
What is the InChIKey of benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
The InChIKey is ZCILFDUZZKUJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-25-19(30)28(2)18-16(26-20(31)32-13-14-9-5-3-6-10-14)17(21(22,23)24)27-29(18)15-11-7-4-8-12-15/h3-12H,13H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate?
benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate has a molecular weight of 447.42 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[methyl(methylcarbamoyl)amino]-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 25148593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).