2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide

C25H21ClFN5O2 — CID 146697997

About 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide

2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide (PubChem CID 146697997) has the molecular formula C25H21ClFN5O2 and a molecular weight of 477.93 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide.

Molecular Properties

• Compound Name: 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide
• PubChem CID: 146697997
• Molecular Formula: C25H21ClFN5O2
• Molecular Weight: 477.93 g/mol
• Exact Mass: 477.14
• IUPAC Name: 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide
• SMILES: [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC23CC3)cc1C
• InChI: InChI=1S/C25H21ClFN5O2/c1-14-9-15(3-6-19(14)29-2)10-21(33)31-12-20-22(24(28)34)23(16-4-5-18(27)17(26)11-16)30-32(20)13-25(31)7-8-25/h3-6,9,11H,7-8,10,12-13H2,1H3,(H2,28,34)
• InChIKey: QQARGFJXXOCYPX-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.93
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
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-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide?

The IUPAC name of 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide (CID 146697997) is 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide.

What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide?

The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide is [C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3CC23CC3)cc1C.

What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide?

The InChIKey is QQARGFJXXOCYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O2/c1-14-9-15(3-6-19(14)29-2)10-21(33)31-12-20-22(24(28)34)23(16-4-5-18(27)17(26)11-16)30-32(20)13-25(31)7-8-25/h3-6,9,11H,7-8,10,12-13H2,1H3,(H2,28,34).

What are the key properties of 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide?

2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide has a molecular weight of 477.93 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-chloro-4-fluorophenyl)-5-[2-(4-isocyano-3-methylphenyl)acetyl]spiro[4,7-dihydropyrazolo[1,5-a]pyrazine-6,1'-cyclopropane]-3-carboxamide is sourced from PubChem (CID 146697997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).