7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16BrCl3N8O — CID 19468518

About 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19468518) has the molecular formula C22H16BrCl3N8O and a molecular weight of 594.69 g/mol. Its IUPAC name is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19468518
• Molecular Formula: C22H16BrCl3N8O
• Molecular Weight: 594.69 g/mol
• Exact Mass: 591.97
• IUPAC Name: 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4nn(Cc5ccc(Cl)c(Cl)c5)cc4Cl)nn23)n1
• InChI: InChI=1S/C22H16BrCl3N8O/c1-2-32-10-13(23)20(30-32)18-5-6-27-19-8-17(29-34(18)19)22(35)28-21-16(26)11-33(31-21)9-12-3-4-14(24)15(25)7-12/h3-8,10-11H,2,9H2,1H3,(H,28,31,35)
• InChIKey: RAYNDMKQDGOCRW-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 94.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19468518) is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4nn(Cc5ccc(Cl)c(Cl)c5)cc4Cl)nn23)n1.

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

The InChIKey is RAYNDMKQDGOCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrCl3N8O/c1-2-32-10-13(23)20(30-32)18-5-6-27-19-8-17(29-34(18)19)22(35)28-21-16(26)11-33(31-21)9-12-3-4-14(24)15(25)7-12/h3-8,10-11H,2,9H2,1H3,(H,28,31,35).

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

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19468518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).