N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H19F5N6O — CID 19402174

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19402174) has the molecular formula C26H19F5N6O and a molecular weight of 526.47 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19402174
• Molecular Formula: C26H19F5N6O
• Molecular Weight: 526.47 g/mol
• Exact Mass: 526.15
• IUPAC Name: N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1ccc(-c2ccnc3c(C(=O)Nc4c(C)nn(Cc5c(F)c(F)c(F)c(F)c5F)c4C)cnn23)cc1
• InChI: InChI=1S/C26H19F5N6O/c1-12-4-6-15(7-5-12)18-8-9-32-25-16(10-33-37(18)25)26(38)34-24-13(2)35-36(14(24)3)11-17-19(27)21(29)23(31)22(30)20(17)28/h4-10H,11H2,1-3H3,(H,34,38)
• InChIKey: IHRBYFHXHACBJO-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19402174) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2ccnc3c(C(=O)Nc4c(C)nn(Cc5c(F)c(F)c(F)c(F)c5F)c4C)cnn23)cc1.

What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IHRBYFHXHACBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N6O/c1-12-4-6-15(7-5-12)18-8-9-32-25-16(10-33-37(18)25)26(38)34-24-13(2)35-36(14(24)3)11-17-19(27)21(29)23(31)22(30)20(17)28/h4-10H,11H2,1-3H3,(H,34,38).

What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-7-(4-methylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19402174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).