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

C25H18ClF3N6O3 — CID 19408659

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19408659) has the molecular formula C25H18ClF3N6O3 and a molecular weight of 542.91 g/mol. Its IUPAC name is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19408659
• Molecular Formula: C25H18ClF3N6O3
• Molecular Weight: 542.91 g/mol
• Exact Mass: 542.11
• IUPAC Name: N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(COc5cccc(Cl)c5)c4)cc3n2)cc1
• InChI: InChI=1S/C25H18ClF3N6O3/c1-37-18-7-5-15(6-8-18)20-10-22(25(27,28)29)35-23(32-20)11-21(33-35)24(36)31-17-12-30-34(13-17)14-38-19-4-2-3-16(26)9-19/h2-13H,14H2,1H3,(H,31,36)
• InChIKey: YWCBPXZZJNNOIW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 95.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.91
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19408659) is N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(COc5cccc(Cl)c5)c4)cc3n2)cc1.

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

The InChIKey is YWCBPXZZJNNOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O3/c1-37-18-7-5-15(6-8-18)20-10-22(25(27,28)29)35-23(32-20)11-21(33-35)24(36)31-17-12-30-34(13-17)14-38-19-4-2-3-16(26)9-19/h2-13H,14H2,1H3,(H,31,36).

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

N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 542.91 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19408659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).