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

C27H29ClF2N8O5 — CID 118522883

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522883) has the molecular formula C27H29ClF2N8O5 and a molecular weight of 619.03 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522883
• Molecular Formula: C27H29ClF2N8O5
• Molecular Weight: 619.03 g/mol
• Exact Mass: 618.19
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCN(CCOCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C27H29ClF2N8O5/c28-18-2-3-22(43-27(29)30)19(14-18)24-21(33-26(41)20-15-32-38-5-1-4-31-25(20)38)16-37(34-24)17-23(40)36-8-6-35(7-9-36)10-12-42-13-11-39/h1-5,14-16,27,39H,6-13,17H2,(H,33,41)
• InChIKey: FVBUQIXAIPLKAT-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 139.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.03
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522883) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

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

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

The InChIKey is FVBUQIXAIPLKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF2N8O5/c28-18-2-3-22(43-27(29)30)19(14-18)24-21(33-26(41)20-15-32-38-5-1-4-31-25(20)38)16-37(34-24)17-23(40)36-8-6-35(7-9-36)10-12-42-13-11-39/h1-5,14-16,27,39H,6-13,17H2,(H,33,41).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 619.03 g/mol, XLogP of 2.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).