methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

C21H17F3N4O3S2 — CID 1000316

IUPACmethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)cc4C(=O)OC)cc3n2)s1
InChIInChI=1S/C21H17F3N4O3S2/c1-4-11-5-6-15(33-11)13-8-16(21(22,23)24)28-17(25-13)9-14(27-28)18(29)26-19-12(20(30)31-3)7-10(2)32-19/h5-9H,4H2,1-3H3,(H,26,29)
InChIKeyIJSWTNZUAROXDJ-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.45
Rot. Bonds5

About methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 1000316) has the molecular formula C21H17F3N4O3S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID1000316
Molecular FormulaC21H17F3N4O3S2
Molecular Weight494.52 g/mol
Exact Mass494.07
IUPAC Namemethyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)cc4C(=O)OC)cc3n2)s1
InChIInChI=1S/C21H17F3N4O3S2/c1-4-11-5-6-15(33-11)13-8-16(21(22,23)24)28-17(25-13)9-14(27-28)18(29)26-19-12(20(30)31-3)7-10(2)32-19/h5-9H,4H2,1-3H3,(H,26,29)
InChIKeyIJSWTNZUAROXDJ-UHFFFAOYSA-N
XLogP5.45
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 1000316) is methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is CCc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4sc(C)cc4C(=O)OC)cc3n2)s1.
What is the InChIKey of methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is IJSWTNZUAROXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S2/c1-4-11-5-6-15(33-11)13-8-16(21(22,23)24)28-17(25-13)9-14(27-28)18(29)26-19-12(20(30)31-3)7-10(2)32-19/h5-9H,4H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 494.52 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(5-ethylthiophen-2-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1000316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).