3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C20H17Cl2F3N6OS — CID 19295593

About 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19295593) has the molecular formula C20H17Cl2F3N6OS and a molecular weight of 517.36 g/mol. Its IUPAC name is 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19295593
• Molecular Formula: C20H17Cl2F3N6OS
• Molecular Weight: 517.36 g/mol
• Exact Mass: 516.05
• IUPAC Name: 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: Cc1nn(CCCNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C)c1Cl
• InChI: InChI=1S/C20H17Cl2F3N6OS/c1-10-15(21)11(2)30(28-10)7-4-6-26-19(32)17-16(22)18-27-12(13-5-3-8-33-13)9-14(20(23,24)25)31(18)29-17/h3,5,8-9H,4,6-7H2,1-2H3,(H,26,32)
• InChIKey: RGZACDHGCLQDHK-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.36
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19295593) is 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1nn(CCCNC(=O)c2nn3c(C(F)(F)F)cc(-c4cccs4)nc3c2Cl)c(C)c1Cl.

What is the InChIKey of 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is RGZACDHGCLQDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N6OS/c1-10-15(21)11(2)30(28-10)7-4-6-26-19(32)17-16(22)18-27-12(13-5-3-8-33-13)9-14(20(23,24)25)31(18)29-17/h3,5,8-9H,4,6-7H2,1-2H3,(H,26,32).

What are the key properties of 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 517.36 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19295593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).