1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

C23H19ClFN5O — CID 170567982

About 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one

1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (PubChem CID 170567982) has the molecular formula C23H19ClFN5O and a molecular weight of 435.89 g/mol. Its IUPAC name is 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• PubChem CID: 170567982
• Molecular Formula: C23H19ClFN5O
• Molecular Weight: 435.89 g/mol
• Exact Mass: 435.13
• IUPAC Name: 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCn2nc(-c3ccc(Cl)cc3F)c(-c3ccnc4[nH]cc(C)c34)c2C1
• InChI: InChI=1S/C23H19ClFN5O/c1-3-19(31)29-8-9-30-18(12-29)21(16-6-7-26-23-20(16)13(2)11-27-23)22(28-30)15-5-4-14(24)10-17(15)25/h3-7,10-11H,1,8-9,12H2,2H3,(H,26,27)
• InChIKey: SSPKXXCCZACVNO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.89
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one (CID 170567982) is 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is C=CC(=O)N1CCn2nc(-c3ccc(Cl)cc3F)c(-c3ccnc4[nH]cc(C)c34)c2C1.

What is the InChIKey of 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

The InChIKey is SSPKXXCCZACVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O/c1-3-19(31)29-8-9-30-18(12-29)21(16-6-7-26-23-20(16)13(2)11-27-23)22(28-30)15-5-4-14(24)10-17(15)25/h3-7,10-11H,1,8-9,12H2,2H3,(H,26,27).

What are the key properties of 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one?

1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one has a molecular weight of 435.89 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chloro-2-fluorophenyl)-3-(3-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 170567982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).