3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H17ClF4N6O2 — CID 19464437

About 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464437) has the molecular formula C25H17ClF4N6O2 and a molecular weight of 544.90 g/mol. Its IUPAC name is 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19464437
• Molecular Formula: C25H17ClF4N6O2
• Molecular Weight: 544.90 g/mol
• Exact Mass: 544.10
• IUPAC Name: 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5cccc(F)c5)c4)c(Cl)c3n2)c1
• InChI: InChI=1S/C25H17ClF4N6O2/c1-38-18-7-3-5-15(9-18)19-10-20(25(28,29)30)36-23(33-19)21(26)22(34-36)24(37)32-17-11-31-35(13-17)12-14-4-2-6-16(27)8-14/h2-11,13H,12H2,1H3,(H,32,37)
• InChIKey: AGQOKFNAKQZAEU-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.90
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464437) is 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5cccc(F)c5)c4)c(Cl)c3n2)c1.

What is the InChIKey of 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is AGQOKFNAKQZAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF4N6O2/c1-38-18-7-3-5-15(9-18)19-10-20(25(28,29)30)36-23(33-19)21(26)22(34-36)24(37)32-17-11-31-35(13-17)12-14-4-2-6-16(27)8-14/h2-11,13H,12H2,1H3,(H,32,37).

What are the key properties of 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 544.90 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).