propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C19H20BrF3N4O4S — CID 19519693

IUPACpropyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C(N)=O)c1C
InChIInChI=1S/C19H20BrF3N4O4S/c1-3-6-31-18(30)11-8(2)14(16(24)29)32-17(11)25-10(28)7-27-13(9-4-5-9)12(20)15(26-27)19(21,22)23/h9H,3-7H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeySTKOLJAIYPROMF-UHFFFAOYSA-N
MW537.36 g/mol
LogP4.22
Rot. Bonds8

About propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19519693) has the molecular formula C19H20BrF3N4O4S and a molecular weight of 537.36 g/mol. Its IUPAC name is propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19519693
Molecular FormulaC19H20BrF3N4O4S
Molecular Weight537.36 g/mol
Exact Mass536.03
IUPAC Namepropyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C(N)=O)c1C
InChIInChI=1S/C19H20BrF3N4O4S/c1-3-6-31-18(30)11-8(2)14(16(24)29)32-17(11)25-10(28)7-27-13(9-4-5-9)12(20)15(26-27)19(21,22)23/h9H,3-7H2,1-2H3,(H2,24,29)(H,25,28)
InChIKeySTKOLJAIYPROMF-UHFFFAOYSA-N
XLogP4.22
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 19556260
2-O-methyl 4-O-propyl 5-[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19532757
propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159
propyl 2-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19550188
propyl 2-[[2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19526749
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
ethyl 5-acetyl-2-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19554408
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19520860
ethyl (2R)-2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-sulfanylpropanoate
CID 19519721
ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
CID 19519851
ethyl 5-carbamoyl-4-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 17379662

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19519693) is propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c(Br)c2C2CC2)sc(C(N)=O)c1C.
What is the InChIKey of propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is STKOLJAIYPROMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N4O4S/c1-3-6-31-18(30)11-8(2)14(16(24)29)32-17(11)25-10(28)7-27-13(9-4-5-9)12(20)15(26-27)19(21,22)23/h9H,3-7H2,1-2H3,(H2,24,29)(H,25,28).
What are the key properties of propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 537.36 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19519693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).