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

C20H17ClFN7O2 — CID 126703713

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

2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 126703713) has the molecular formula C20H17ClFN7O2 and a molecular weight of 441.85 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 126703713
• Molecular Formula: C20H17ClFN7O2
• Molecular Weight: 441.85 g/mol
• Exact Mass: 441.11
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: N#Cc1ccc(NC(O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)nc1
• InChI: InChI=1S/C20H17ClFN7O2/c21-13-7-12(2-3-14(13)22)18-17(19(24)30)15-10-28(5-6-29(15)27-18)20(31)26-16-4-1-11(8-23)9-25-16/h1-4,7,9,20,31H,5-6,10H2,(H2,24,30)(H,25,26)
• InChIKey: BNGWQJBMLICCRY-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 133.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.85
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide (CID 126703713) is 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)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-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is N#Cc1ccc(NC(O)N2CCn3nc(-c4ccc(F)c(Cl)c4)c(C(N)=O)c3C2)nc1.

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

The InChIKey is BNGWQJBMLICCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN7O2/c21-13-7-12(2-3-14(13)22)18-17(19(24)30)15-10-28(5-6-29(15)27-18)20(31)26-16-4-1-11(8-23)9-25-16/h1-4,7,9,20,31H,5-6,10H2,(H2,24,30)(H,25,26).

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

2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 441.85 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-[[(5-cyano-2-pyridinyl)amino]-hydroxymethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 126703713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).