propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C18H20BrF3N4O4S — CID 19268199

IUPACpropyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H20BrF3N4O4S/c1-6-7-30-17(29)9-8(2)12(16(28)25(3)4)31-15(9)23-14(27)11-10(19)13(18(20,21)22)26(5)24-11/h6-7H2,1-5H3,(H,23,27)
InChIKeyWFAANHXQKUUUAK-UHFFFAOYSA-N
MW525.35 g/mol
LogP4.09
Rot. Bonds6

About propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19268199) has the molecular formula C18H20BrF3N4O4S and a molecular weight of 525.35 g/mol. Its IUPAC name is propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19268199
Molecular FormulaC18H20BrF3N4O4S
Molecular Weight525.35 g/mol
Exact Mass524.03
IUPAC Namepropyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C18H20BrF3N4O4S/c1-6-7-30-17(29)9-8(2)12(16(28)25(3)4)31-15(9)23-14(27)11-10(19)13(18(20,21)22)26(5)24-11/h6-7H2,1-5H3,(H,23,27)
InChIKeyWFAANHXQKUUUAK-UHFFFAOYSA-N
XLogP4.09
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19268199) is propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2nn(C)c(C(F)(F)F)c2Br)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is WFAANHXQKUUUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrF3N4O4S/c1-6-7-30-17(29)9-8(2)12(16(28)25(3)4)31-15(9)23-14(27)11-10(19)13(18(20,21)22)26(5)24-11/h6-7H2,1-5H3,(H,23,27).
What are the key properties of propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 525.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19268199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).