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

C25H23ClF2N10O2 — CID 118522688

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522688) has the molecular formula C25H23ClF2N10O2 and a molecular weight of 568.98 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522688
• Molecular Formula: C25H23ClF2N10O2
• Molecular Weight: 568.98 g/mol
• Exact Mass: 568.17
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(Cc2cn(C3CCNCC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C25H23ClF2N10O2/c26-15-2-3-21(40-25(27)28)18(10-15)22-20(32-24(39)19-11-31-37-9-1-6-30-23(19)37)14-36(34-22)12-16-13-38(35-33-16)17-4-7-29-8-5-17/h1-3,6,9-11,13-14,17,25,29H,4-5,7-8,12H2,(H,32,39)
• InChIKey: CIMUAWWNMUPXLY-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.98
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522688) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(Cc2cn(C3CCNCC3)nn2)nc1-c1cc(Cl)ccc1OC(F)F)c1cnn2cccnc12.

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

The InChIKey is CIMUAWWNMUPXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N10O2/c26-15-2-3-21(40-25(27)28)18(10-15)22-20(32-24(39)19-11-31-37-9-1-6-30-23(19)37)14-36(34-22)12-16-13-38(35-33-16)17-4-7-29-8-5-17/h1-3,6,9-11,13-14,17,25,29H,4-5,7-8,12H2,(H,32,39).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 568.98 g/mol, XLogP of 3.66, 8 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-[(1-piperidin-4-yltriazol-4-yl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).