N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide

C30H26ClN5O4 — CID 174162948

About N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide

N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide (PubChem CID 174162948) has the molecular formula C30H26ClN5O4 and a molecular weight of 556.02 g/mol. Its IUPAC name is N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide
• PubChem CID: 174162948
• Molecular Formula: C30H26ClN5O4
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.17
• IUPAC Name: N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide
• SMILES: COc1cc(Cc2ccc(N3C(=O)c4c(NC(=O)c5ccc(OC)c(C#N)c5)cnn4CC3C)cc2)ccc1Cl
• InChI: InChI=1S/C30H26ClN5O4/c1-18-17-35-28(25(16-33-35)34-29(37)21-7-11-26(39-2)22(14-21)15-32)30(38)36(18)23-8-4-19(5-9-23)12-20-6-10-24(31)27(13-20)40-3/h4-11,13-14,16,18H,12,17H2,1-3H3,(H,34,37)
• InChIKey: YCSBUDFIRMQKPF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 109.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide?

The IUPAC name of N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide (CID 174162948) is N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide.

What is the SMILES notation for N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide?

The canonical SMILES for N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide is COc1cc(Cc2ccc(N3C(=O)c4c(NC(=O)c5ccc(OC)c(C#N)c5)cnn4CC3C)cc2)ccc1Cl.

What is the InChIKey of N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide?

The InChIKey is YCSBUDFIRMQKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O4/c1-18-17-35-28(25(16-33-35)34-29(37)21-7-11-26(39-2)22(14-21)15-32)30(38)36(18)23-8-4-19(5-9-23)12-20-6-10-24(31)27(13-20)40-3/h4-11,13-14,16,18H,12,17H2,1-3H3,(H,34,37).

What are the key properties of N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide?

N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide has a molecular weight of 556.02 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[(4-chloro-3-methoxyphenyl)methyl]phenyl]-6-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-3-yl]-3-cyano-4-methoxybenzamide is sourced from PubChem (CID 174162948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).