3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C30H29N9O2 — CID 175938189

About 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 175938189) has the molecular formula C30H29N9O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 175938189
• Molecular Formula: C30H29N9O2
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.24
• IUPAC Name: 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(=O)N1CCN(c2cccc(-c3c(C(N)=O)nn4c(-c5cn[nH]c5)cc(N5Cc6ccccc6C5)nc34)c2)CC1
• InChI: InChI=1S/C30H29N9O2/c1-19(40)36-9-11-37(12-10-36)24-8-4-7-20(13-24)27-28(29(31)41)35-39-25(23-15-32-33-16-23)14-26(34-30(27)39)38-17-21-5-2-3-6-22(21)18-38/h2-8,13-16H,9-12,17-18H2,1H3,(H2,31,41)(H,32,33)
• InChIKey: DZXXOJNWFIPYIS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 128.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 175938189) is 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)N1CCN(c2cccc(-c3c(C(N)=O)nn4c(-c5cn[nH]c5)cc(N5Cc6ccccc6C5)nc34)c2)CC1.

What is the InChIKey of 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is DZXXOJNWFIPYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2/c1-19(40)36-9-11-37(12-10-36)24-8-4-7-20(13-24)27-28(29(31)41)35-39-25(23-15-32-33-16-23)14-26(34-30(27)39)38-17-21-5-2-3-6-22(21)18-38/h2-8,13-16H,9-12,17-18H2,1H3,(H2,31,41)(H,32,33).

What are the key properties of 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-acetylpiperazin-1-yl)phenyl]-5-(1,3-dihydroisoindol-2-yl)-7-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 175938189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).