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

C25H20ClF2N7O5 — CID 175197877

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 175197877) has the molecular formula C25H20ClF2N7O5 and a molecular weight of 571.93 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 175197877
• Molecular Formula: C25H20ClF2N7O5
• Molecular Weight: 571.93 g/mol
• Exact Mass: 571.12
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C1CC(=O)C(CNCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1=O
• InChI: InChI=1S/C25H20ClF2N7O5/c26-13-2-3-20(40-25(27)28)14(8-13)21-17(32-24(39)16-11-31-35-6-1-4-30-23(16)35)12-34(33-21)7-5-29-10-15-18(36)9-19(37)22(15)38/h1-4,6,8,11-12,15,25,29H,5,7,9-10H2,(H,32,39)
• InChIKey: XAGFPNZBEQHHKB-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.93
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 175197877) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]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-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C1CC(=O)C(CNCCn2cc(NC(=O)c3cnn4cccnc34)c(-c3cc(Cl)ccc3OC(F)F)n2)C1=O.

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

The InChIKey is XAGFPNZBEQHHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N7O5/c26-13-2-3-20(40-25(27)28)14(8-13)21-17(32-24(39)16-11-31-35-6-1-4-30-23(16)35)12-34(33-21)7-5-29-10-15-18(36)9-19(37)22(15)38/h1-4,6,8,11-12,15,25,29H,5,7,9-10H2,(H,32,39).

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

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 571.93 g/mol, XLogP of 2.42, 10 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-[(2,3,5-trioxocyclopentyl)methylamino]ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 175197877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).