3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile

C31H38N6O — CID 177001761

About 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile

3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile (PubChem CID 177001761) has the molecular formula C31H38N6O and a molecular weight of 510.69 g/mol. Its IUPAC name is 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
• PubChem CID: 177001761
• Molecular Formula: C31H38N6O
• Molecular Weight: 510.69 g/mol
• Exact Mass: 510.31
• IUPAC Name: 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile
• SMILES: CN(C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C#N)c3)nn2C[C@@H]1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C31H38N6O/c1-30(2,3)26-21-37-25(20-36(26)27(38)12-9-17-35(7)31(4,5)6)28(23-13-15-33-16-14-23)29(34-37)24-11-8-10-22(18-24)19-32/h8-16,18,26H,17,20-21H2,1-7H3/b12-9+/t26-/m1/s1
• InChIKey: RGHGIYQWTJMNSH-CJVCNUQRSA-N
• XLogP: 5.53
• TPSA: 78.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.69
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?

The IUPAC name of 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile (CID 177001761) is 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile.

What is the SMILES notation for 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?

The canonical SMILES for 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile is CN(C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3cccc(C#N)c3)nn2C[C@@H]1C(C)(C)C)C(C)(C)C.

What is the InChIKey of 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?

The InChIKey is RGHGIYQWTJMNSH-CJVCNUQRSA-N. The full InChI is InChI=1S/C31H38N6O/c1-30(2,3)26-21-37-25(20-36(26)27(38)12-9-17-35(7)31(4,5)6)28(23-13-15-33-16-14-23)29(34-37)24-11-8-10-22(18-24)19-32/h8-16,18,26H,17,20-21H2,1-7H3/b12-9+/t26-/m1/s1.

What are the key properties of 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile?

3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile has a molecular weight of 510.69 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-tert-butyl-5-[(E)-4-[tert-butyl(methyl)amino]but-2-enoyl]-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 177001761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).