2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C25H21ClF2N6O2 — CID 118071310

About 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 118071310) has the molecular formula C25H21ClF2N6O2 and a molecular weight of 510.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 118071310
• Molecular Formula: C25H21ClF2N6O2
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.14
• IUPAC Name: 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: N#Cc1ccc(C2(NC(=O)N3CCn4nc(-c5cccc(Cl)c5)c(C(N)=O)c4C3)CC(F)(F)C2)cc1
• InChI: InChI=1S/C25H21ClF2N6O2/c26-18-3-1-2-16(10-18)21-20(22(30)35)19-12-33(8-9-34(19)32-21)23(36)31-24(13-25(27,28)14-24)17-6-4-15(11-29)5-7-17/h1-7,10H,8-9,12-14H2,(H2,30,35)(H,31,36)
• InChIKey: GARGEXGUWHWOPM-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 117.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 118071310) is 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is N#Cc1ccc(C2(NC(=O)N3CCn4nc(-c5cccc(Cl)c5)c(C(N)=O)c4C3)CC(F)(F)C2)cc1.

What is the InChIKey of 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is GARGEXGUWHWOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N6O2/c26-18-3-1-2-16(10-18)21-20(22(30)35)19-12-33(8-9-34(19)32-21)23(36)31-24(13-25(27,28)14-24)17-6-4-15(11-29)5-7-17/h1-7,10H,8-9,12-14H2,(H2,30,35)(H,31,36).

What are the key properties of 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 510.93 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chlorophenyl)-5-N-[1-(4-cyanophenyl)-3,3-difluorocyclobutyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 118071310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).