N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

C29H24FN5O3 — CID 170712981

About N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide

N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (PubChem CID 170712981) has the molecular formula C29H24FN5O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• PubChem CID: 170712981
• Molecular Formula: C29H24FN5O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide
• SMILES: CCOCc1ccc(-c2ccc(N3CCn4ncc(C(=O)Nc5cccc(C#N)c5)c4C3=O)cc2)cc1F
• InChI: InChI=1S/C29H24FN5O3/c1-2-38-18-22-7-6-21(15-26(22)30)20-8-10-24(11-9-20)34-12-13-35-27(29(34)37)25(17-32-35)28(36)33-23-5-3-4-19(14-23)16-31/h3-11,14-15,17H,2,12-13,18H2,1H3,(H,33,36)
• InChIKey: WLAJMCMWVBSWJB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The IUPAC name of N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide (CID 170712981) is N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide.

What is the SMILES notation for N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The canonical SMILES for N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is CCOCc1ccc(-c2ccc(N3CCn4ncc(C(=O)Nc5cccc(C#N)c5)c4C3=O)cc2)cc1F.

What is the InChIKey of N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

The InChIKey is WLAJMCMWVBSWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O3/c1-2-38-18-22-7-6-21(15-26(22)30)20-8-10-24(11-9-20)34-12-13-35-27(29(34)37)25(17-32-35)28(36)33-23-5-3-4-19(14-23)16-31/h3-11,14-15,17H,2,12-13,18H2,1H3,(H,33,36).

What are the key properties of N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide?

N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyanophenyl)-5-[4-[4-(ethoxymethyl)-3-fluorophenyl]phenyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-3-carboxamide is sourced from PubChem (CID 170712981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).