2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

C25H24ClFN6O2 — CID 138749376

About 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide

2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 138749376) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 138749376
• Molecular Formula: C25H24ClFN6O2
• Molecular Weight: 494.96 g/mol
• Exact Mass: 494.16
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: N#Cc1ccc(C2CC(NC(O)N3CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C3)C2)cc1
• InChI: InChI=1S/C25H24ClFN6O2/c26-19-11-16(5-6-20(19)27)23-22(24(29)34)21-13-32(7-8-33(21)31-23)25(35)30-18-9-17(10-18)15-3-1-14(12-28)2-4-15/h1-6,11,17-18,25,30,35H,7-10,13H2,(H2,29,34)
• InChIKey: CQXVECMSTGJYSZ-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 120.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.96
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 138749376) is 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is N#Cc1ccc(C2CC(NC(O)N3CCn4nc(-c5ccc(F)c(Cl)c5)c(C(N)=O)c4C3)C2)cc1.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is CQXVECMSTGJYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c26-19-11-16(5-6-20(19)27)23-22(24(29)34)21-13-32(7-8-33(21)31-23)25(35)30-18-9-17(10-18)15-3-1-14(12-28)2-4-15/h1-6,11,17-18,25,30,35H,7-10,13H2,(H2,29,34).

What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 494.96 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-[[[3-(4-cyanophenyl)cyclobutyl]amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 138749376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).