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

C25H26ClF2N7O3 — CID 118522875

IUPACN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(O)CN2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C25H26ClF2N7O3/c26-16-5-6-21(38-25(27)28)18(11-16)22-20(31-24(37)19-12-30-35-10-4-7-29-23(19)35)15-34(32-22)14-17(36)13-33-8-2-1-3-9-33/h4-7,10-12,15,17,25,36H,1-3,8-9,13-14H2,(H,31,37)
InChIKeyVWMZTWFZBKJFML-UHFFFAOYSA-N
MW545.98 g/mol
LogP3.95
Rot. Bonds9

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522875) has the molecular formula C25H26ClF2N7O3 and a molecular weight of 545.98 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID118522875
Molecular FormulaC25H26ClF2N7O3
Molecular Weight545.98 g/mol
Exact Mass545.18
IUPAC NameN-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cn(CC(O)CN2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
InChIInChI=1S/C25H26ClF2N7O3/c26-16-5-6-21(38-25(27)28)18(11-16)22-20(31-24(37)19-12-30-35-10-4-7-29-23(19)35)15-34(32-22)14-17(36)13-33-8-2-1-3-9-33/h4-7,10-12,15,17,25,36H,1-3,8-9,13-14H2,(H,31,37)
InChIKeyVWMZTWFZBKJFML-UHFFFAOYSA-N
XLogP3.95
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.98
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522875) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)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-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(O)CN2CCCCC2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.
What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is VWMZTWFZBKJFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N7O3/c26-16-5-6-21(38-25(27)28)18(11-16)22-20(31-24(37)19-12-30-35-10-4-7-29-23(19)35)15-34(32-22)14-17(36)13-33-8-2-1-3-9-33/h4-7,10-12,15,17,25,36H,1-3,8-9,13-14H2,(H,31,37).
What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 545.98 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-(2-hydroxy-3-piperidin-1-ylpropyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).