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

C26H27ClF2N8O4 — CID 118522577

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522577) has the molecular formula C26H27ClF2N8O4 and a molecular weight of 589.00 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522577
• Molecular Formula: C26H27ClF2N8O4
• Molecular Weight: 589.00 g/mol
• Exact Mass: 588.18
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCN(CCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C26H27ClF2N8O4/c27-17-3-4-21(41-26(28)29)18(13-17)23-20(32-25(40)19-14-31-37-7-1-5-30-24(19)37)15-36(33-23)16-22(39)35-10-8-34(9-11-35)6-2-12-38/h1,3-5,7,13-15,26,38H,2,6,8-12,16H2,(H,32,40)
• InChIKey: KSBTUSBEFVNCMR-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 130.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.00
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522577) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)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-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCN(CCCO)CC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

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

The InChIKey is KSBTUSBEFVNCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N8O4/c27-17-3-4-21(41-26(28)29)18(13-17)23-20(32-25(40)19-14-31-37-7-1-5-30-24(19)37)15-36(33-23)16-22(39)35-10-8-34(9-11-35)6-2-12-38/h1,3-5,7,13-15,26,38H,2,6,8-12,16H2,(H,32,40).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)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-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 589.00 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[4-(3-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).