2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C24H22ClFN6O2 — CID 140748579

About 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 140748579) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• PubChem CID: 140748579
• Molecular Formula: C24H22ClFN6O2
• Molecular Weight: 480.93 g/mol
• Exact Mass: 480.15
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
• SMILES: [C-]#[N+]c1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(C(C)C)C2)cc1
• InChI: InChI=1S/C24H22ClFN6O2/c1-13(2)19-11-31(24(34)29-16-7-5-15(28-3)6-8-16)12-20-21(23(27)33)22(30-32(19)20)14-4-9-18(26)17(25)10-14/h4-10,13,19H,11-12H2,1-2H3,(H2,27,33)(H,29,34)
• InChIKey: MPWYCEMTUYVDTN-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 97.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.93
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 140748579) is 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is [C-]#[N+]c1ccc(NC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3C(C(C)C)C2)cc1.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

The InChIKey is MPWYCEMTUYVDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-13(2)19-11-31(24(34)29-16-7-5-15(28-3)6-8-16)12-20-21(23(27)33)22(30-32(19)20)14-4-9-18(26)17(25)10-14/h4-10,13,19H,11-12H2,1-2H3,(H2,27,33)(H,29,34).

What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?

2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 480.93 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-N-(4-isocyanophenyl)-7-propan-2-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 140748579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).