methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate

C20H23N7O4 — CID 145264701

About methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate

methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate (PubChem CID 145264701) has the molecular formula C20H23N7O4 and a molecular weight of 425.45 g/mol. Its IUPAC name is methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate
• PubChem CID: 145264701
• Molecular Formula: C20H23N7O4
• Molecular Weight: 425.45 g/mol
• Exact Mass: 425.18
• IUPAC Name: methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate
• SMILES: COC(=O)Nc1cc(C#N)ccc1-c1cc2n(n1)[C@@H](C)CN(CNC(=O)CCN)C2=O
• InChI: InChI=1S/C20H23N7O4/c1-12-10-26(11-23-18(28)5-6-21)19(29)17-8-16(25-27(12)17)14-4-3-13(9-22)7-15(14)24-20(30)31-2/h3-4,7-8,12H,5-6,10-11,21H2,1-2H3,(H,23,28)(H,24,30)/t12-/m0/s1
• InChIKey: WMTLUPLIHKEMBK-LBPRGKRZSA-N
• XLogP: 1.04
• TPSA: 155.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.45
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate?

The IUPAC name of methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate (CID 145264701) is methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate.

What is the SMILES notation for methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate?

The canonical SMILES for methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate is COC(=O)Nc1cc(C#N)ccc1-c1cc2n(n1)[C@@H](C)CN(CNC(=O)CCN)C2=O.

What is the InChIKey of methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate?

The InChIKey is WMTLUPLIHKEMBK-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23N7O4/c1-12-10-26(11-23-18(28)5-6-21)19(29)17-8-16(25-27(12)17)14-4-3-13(9-22)7-15(14)24-20(30)31-2/h3-4,7-8,12H,5-6,10-11,21H2,1-2H3,(H,23,28)(H,24,30)/t12-/m0/s1.

What are the key properties of methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate?

methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate has a molecular weight of 425.45 g/mol, XLogP of 1.04, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(7S)-5-[(3-aminopropanoylamino)methyl]-7-methyl-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazin-2-yl]-5-cyanophenyl]carbamate is sourced from PubChem (CID 145264701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).