methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H17BrClF3N4O3S — CID 3123097

About methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3123097) has the molecular formula C24H17BrClF3N4O3S and a molecular weight of 613.84 g/mol. Its IUPAC name is methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3123097
• Molecular Formula: C24H17BrClF3N4O3S
• Molecular Weight: 613.84 g/mol
• Exact Mass: 611.98
• IUPAC Name: methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: COC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Cl)sc2c1CCCC2
• InChI: InChI=1S/C24H17BrClF3N4O3S/c1-36-23(35)17-13-4-2-3-5-15(13)37-22(17)31-21(34)19-18(26)20-30-14(11-6-8-12(25)9-7-11)10-16(24(27,28)29)33(20)32-19/h6-10H,2-5H2,1H3,(H,31,34)
• InChIKey: UGMNTGKLPVLZDC-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 85.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.84
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3123097) is methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2nn3c(C(F)(F)F)cc(-c4ccc(Br)cc4)nc3c2Cl)sc2c1CCCC2.

What is the InChIKey of methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UGMNTGKLPVLZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrClF3N4O3S/c1-36-23(35)17-13-4-2-3-5-15(13)37-22(17)31-21(34)19-18(26)20-30-14(11-6-8-12(25)9-7-11)10-16(24(27,28)29)33(20)32-19/h6-10H,2-5H2,1H3,(H,31,34).

What are the key properties of methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 613.84 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(4-bromophenyl)-3-chloro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3123097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).