N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C28H18ClF3N6O — CID 19461919

About N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19461919) has the molecular formula C28H18ClF3N6O and a molecular weight of 546.94 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19461919
• Molecular Formula: C28H18ClF3N6O
• Molecular Weight: 546.94 g/mol
• Exact Mass: 546.12
• IUPAC Name: N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12
• InChI: InChI=1S/C28H18ClF3N6O/c29-19-8-3-5-17(11-19)15-37-16-20(13-33-37)35-27(39)23-14-34-38-25(28(30,31)32)12-24(36-26(23)38)22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H,35,39)
• InChIKey: CFPJWUWNHOSYAU-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.94
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19461919) is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1cnn2c(C(F)(F)F)cc(-c3cccc4ccccc34)nc12.

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

The InChIKey is CFPJWUWNHOSYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF3N6O/c29-19-8-3-5-17(11-19)15-37-16-20(13-33-37)35-27(39)23-14-34-38-25(28(30,31)32)12-24(36-26(23)38)22-10-4-7-18-6-1-2-9-21(18)22/h1-14,16H,15H2,(H,35,39).

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

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.94 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-5-naphthalen-1-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19461919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).