N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H27ClF2N8O3 — CID 118522314

About N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522314) has the molecular formula C30H27ClF2N8O3 and a molecular weight of 621.05 g/mol. Its IUPAC name is N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522314
• Molecular Formula: C30H27ClF2N8O3
• Molecular Weight: 621.05 g/mol
• Exact Mass: 620.19
• IUPAC Name: N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCN(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C30H27ClF2N8O3/c31-21-7-8-25(44-30(32)33)22(15-21)27-24(36-29(43)23-16-35-41-10-4-9-34-28(23)41)18-40(37-27)19-26(42)39-13-11-38(12-14-39)17-20-5-2-1-3-6-20/h1-10,15-16,18,30H,11-14,17,19H2,(H,36,43)
• InChIKey: XHRFVFGHXSANKZ-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 109.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.05
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522314) is N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCN(Cc3ccccc3)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is XHRFVFGHXSANKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N8O3/c31-21-7-8-25(44-30(32)33)22(15-21)27-24(36-29(43)23-16-35-41-10-4-9-34-28(23)41)18-40(37-27)19-26(42)39-13-11-38(12-14-39)17-20-5-2-1-3-6-20/h1-10,15-16,18,30H,11-14,17,19H2,(H,36,43).

What are the key properties of N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 621.05 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-3-[5-chloro-2-(difluoromethoxy)phenyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).