[5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

C29H28N4O2S — CID 59463088

About [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone

[5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 59463088) has the molecular formula C29H28N4O2S and a molecular weight of 496.64 g/mol. Its IUPAC name is [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 59463088
• Molecular Formula: C29H28N4O2S
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.19
• IUPAC Name: [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone
• SMILES: CC(C)(CN)c1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cc1
• InChI: InChI=1S/C29H28N4O2S/c1-29(2,18-30)21-11-9-19(10-12-21)26-13-14-27(36-26)28(35)33-24(22-7-3-4-8-25(22)34)16-23(32-33)20-6-5-15-31-17-20/h3-15,17,24,34H,16,18,30H2,1-2H3
• InChIKey: IUZXTVGNBMKOPI-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 91.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone (CID 59463088) is [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone.

What is the SMILES notation for [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The canonical SMILES for [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is CC(C)(CN)c1ccc(-c2ccc(C(=O)N3N=C(c4cccnc4)CC3c3ccccc3O)s2)cc1.

What is the InChIKey of [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

The InChIKey is IUZXTVGNBMKOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2S/c1-29(2,18-30)21-11-9-19(10-12-21)26-13-14-27(36-26)28(35)33-24(22-7-3-4-8-25(22)34)16-23(32-33)20-6-5-15-31-17-20/h3-15,17,24,34H,16,18,30H2,1-2H3.

What are the key properties of [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone?

[5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 496.64 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-(1-amino-2-methylpropan-2-yl)phenyl]thiophen-2-yl]-[3-(2-hydroxyphenyl)-5-pyridin-3-yl-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 59463088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).