[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate

C15H15BrF3N5O3 — CID 134564798

IUPAC[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F
InChIInChI=1S/C15H15BrF3N5O3/c1-20-14(26)27-7-8-3-4-9(5-10(8)15(17,18)19)21-13(25)22-12-6-11(16)24(2)23-12/h3-6H,7H2,1-2H3,(H,20,26)(H2,21,22,23,25)
InChIKeyUKJUEFCRXFSXPL-UHFFFAOYSA-N
MW450.22 g/mol
LogP3.70
Rot. Bonds4

About [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate

[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate (PubChem CID 134564798) has the molecular formula C15H15BrF3N5O3 and a molecular weight of 450.22 g/mol. Its IUPAC name is [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate.

Molecular Properties

Compound Name[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate
PubChem CID134564798
Molecular FormulaC15H15BrF3N5O3
Molecular Weight450.22 g/mol
Exact Mass449.03
IUPAC Name[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate
SMILESCNC(=O)OCc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F
InChIInChI=1S/C15H15BrF3N5O3/c1-20-14(26)27-7-8-3-4-9(5-10(8)15(17,18)19)21-13(25)22-12-6-11(16)24(2)23-12/h3-6H,7H2,1-2H3,(H,20,26)(H2,21,22,23,25)
InChIKeyUKJUEFCRXFSXPL-UHFFFAOYSA-N
XLogP3.70
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.22
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-imidazo[1,2-a]pyridin-8-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130395162
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176
1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
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1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 134564820
1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 115575822
1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-ethylquinazolin-2-amine;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159234398
1-(1,5-dimethylpyrazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
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1-[5-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
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2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate?
The IUPAC name of [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate (CID 134564798) is [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate.
What is the SMILES notation for [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate?
The canonical SMILES for [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.
What is the InChIKey of [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate?
The InChIKey is UKJUEFCRXFSXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrF3N5O3/c1-20-14(26)27-7-8-3-4-9(5-10(8)15(17,18)19)21-13(25)22-12-6-11(16)24(2)23-12/h3-6H,7H2,1-2H3,(H,20,26)(H2,21,22,23,25).
What are the key properties of [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate?
[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate has a molecular weight of 450.22 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 134564798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).