2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C19H21ClF3N3O5S — CID 19531851

IUPAC2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C19H21ClF3N3O5S/c1-6-7-31-17(28)11-8(2)13(18(29)30-5)32-16(11)24-15(27)10(4)26-9(3)12(20)14(25-26)19(21,22)23/h10H,6-7H2,1-5H3,(H,24,27)
InChIKeyGNVWCCBIOOQESS-UHFFFAOYSA-N
MW495.91 g/mol
LogP4.79
Rot. Bonds7

About 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19531851) has the molecular formula C19H21ClF3N3O5S and a molecular weight of 495.91 g/mol. Its IUPAC name is 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19531851
Molecular FormulaC19H21ClF3N3O5S
Molecular Weight495.91 g/mol
Exact Mass495.08
IUPAC Name2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)sc(C(=O)OC)c1C
InChIInChI=1S/C19H21ClF3N3O5S/c1-6-7-31-17(28)11-8(2)13(18(29)30-5)32-16(11)24-15(27)10(4)26-9(3)12(20)14(25-26)19(21,22)23/h10H,6-7H2,1-5H3,(H,24,27)
InChIKeyGNVWCCBIOOQESS-UHFFFAOYSA-N
XLogP4.79
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.91
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
2-O-ethyl 4-O-methyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535272
diethyl 5-[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535254
2-O-methyl 4-O-propyl 5-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19535405
2-O-methyl 4-O-propyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533945
propyl 2-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19532462
2-O-ethyl 4-O-propyl 5-[[3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19568520
propyl 5-carbamoyl-2-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)butanoylamino]-4-methylthiophene-3-carboxylate
CID 19549463
2-O-methyl 4-O-propyl 5-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19529319
2-O-ethyl 4-O-propyl 5-[[4-bromo-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480958
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19532027
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280778

Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19531851) is 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C)sc(C(=O)OC)c1C.
What is the InChIKey of 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is GNVWCCBIOOQESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O5S/c1-6-7-31-17(28)11-8(2)13(18(29)30-5)32-16(11)24-15(27)10(4)26-9(3)12(20)14(25-26)19(21,22)23/h10H,6-7H2,1-5H3,(H,24,27).
What are the key properties of 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 495.91 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 4-O-propyl 5-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19531851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).