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

C24H21F3N4O4S — CID 1221190

IUPACmethyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C(=O)OC
InChIInChI=1S/C24H21F3N4O4S/c1-5-15-12(2)36-22(20(15)23(33)35-4)29-21(32)17-11-19-28-16(13-6-8-14(34-3)9-7-13)10-18(24(25,26)27)31(19)30-17/h6-11H,5H2,1-4H3,(H,29,32)
InChIKeyAZRUOSCLFKINMS-UHFFFAOYSA-N
MW518.52 g/mol
LogP5.39
Rot. Bonds6

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

methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 1221190) has the molecular formula C24H21F3N4O4S and a molecular weight of 518.52 g/mol. Its IUPAC name is methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID1221190
Molecular FormulaC24H21F3N4O4S
Molecular Weight518.52 g/mol
Exact Mass518.12
IUPAC Namemethyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C(=O)OC
InChIInChI=1S/C24H21F3N4O4S/c1-5-15-12(2)36-22(20(15)23(33)35-4)29-21(32)17-11-19-28-16(13-6-8-14(34-3)9-7-13)10-18(24(25,26)27)31(19)30-17/h6-11H,5H2,1-4H3,(H,29,32)
InChIKeyAZRUOSCLFKINMS-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

5-amino-N-[(4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 134207679
5-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-7,11-dimethyl-3-thia-1,10,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaene-4-carboxamide
CID 134207694
Ethyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3123036
Diethyl 3-methyl-5-[[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 1110905
Propyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1743076
1-Methylethyl 4,5,6,7-tetrahydro-2-[[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl]amino]-6-methylbenzo[b]thiophene-3-carboxylate
CID 5069031
Ethyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5-dimethylthiophene-3-carboxylate
CID 4256870
5-(3,4-dimethoxyphenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1110968
N-butyl-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3104821
Diethyl 5-({[3-bromo-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-3-methyl-2,4-thiophenedicarboxylate
CID 2860105
Methyl 2-(5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamido)benzoate
CID 1365314
Methyl 2-({[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1741888

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate (CID 1221190) is methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=O)c2cc3nc(-c4ccc(OC)cc4)cc(C(F)(F)F)n3n2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is AZRUOSCLFKINMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O4S/c1-5-15-12(2)36-22(20(15)23(33)35-4)29-21(32)17-11-19-28-16(13-6-8-14(34-3)9-7-13)10-18(24(25,26)27)31(19)30-17/h6-11H,5H2,1-4H3,(H,29,32).
What are the key properties of methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate?
methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 518.52 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1221190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).