ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H21F3N4O4S — CID 4256870

IUPACethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)sc(C)c1C
InChIInChI=1S/C24H21F3N4O4S/c1-5-35-23(33)20-12(2)13(3)36-22(20)29-21(32)17-11-19-28-16(14-6-8-15(34-4)9-7-14)10-18(24(25,26)27)31(19)30-17/h6-11H,5H2,1-4H3,(H,29,32)
InChIKeyLQJDXJVSNIVSPH-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.53
Rot. Bonds6

About ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4256870) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4256870
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Nameethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)sc(C)c1C
InChIInChI=1S/C24H21F3N4O4S/c1-5-35-23(33)20-12(2)13(3)36-22(20)29-21(32)17-11-19-28-16(14-6-8-15(34-4)9-7-14)10-18(24(25,26)27)31(19)30-17/h6-11H,5H2,1-4H3,(H,29,32)
InChIKeyLQJDXJVSNIVSPH-UHFFFAOYSA-N
XLogP5.53
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4256870) is ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is LQJDXJVSNIVSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-5-35-23(33)20-12(2)13(3)36-22(20)29-21(32)17-11-19-28-16(14-6-8-15(34-4)9-7-14)10-18(24(25,26)27)31(19)30-17/h6-11H,5H2,1-4H3,(H,29,32).
What are the key properties of ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 518.52 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4256870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).