N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H13ClF4N6OS — CID 19453633

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19453633) has the molecular formula C22H13ClF4N6OS and a molecular weight of 520.90 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19453633
• Molecular Formula: C22H13ClF4N6OS
• Molecular Weight: 520.90 g/mol
• Exact Mass: 520.05
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1
• InChI: InChI=1S/C22H13ClF4N6OS/c23-13-3-1-4-14(24)12(13)11-32-7-6-19(31-32)29-21(34)16-10-20-28-15(17-5-2-8-35-17)9-18(22(25,26)27)33(20)30-16/h1-10H,11H2,(H,29,31,34)
• InChIKey: VGSOEZQTJNIZPO-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.90
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19453633) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(Nc1ccn(Cc2c(F)cccc2Cl)n1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VGSOEZQTJNIZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N6OS/c23-13-3-1-4-14(24)12(13)11-32-7-6-19(31-32)29-21(34)16-10-20-28-15(17-5-2-8-35-17)9-18(22(25,26)27)33(20)30-16/h1-10H,11H2,(H,29,31,34).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 520.90 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19453633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).