4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile

C30H29ClN6O3 — CID 71058694

About 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile

4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 71058694) has the molecular formula C30H29ClN6O3 and a molecular weight of 557.05 g/mol. Its IUPAC name is 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
• PubChem CID: 71058694
• Molecular Formula: C30H29ClN6O3
• Molecular Weight: 557.05 g/mol
• Exact Mass: 556.20
• IUPAC Name: 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile
• SMILES: Cc1c(N2C(=O)[C@@H]3C4CC(CN4C(=O)c4cc(C(C)(C)C)nn4Cc4ccccc4)N3C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C30H29ClN6O3/c1-17-21(11-10-19(14-32)25(17)31)37-28(39)26-22-12-20(36(26)29(37)40)16-34(22)27(38)23-13-24(30(2,3)4)33-35(23)15-18-8-6-5-7-9-18/h5-11,13,20,22,26H,12,15-16H2,1-4H3/t20?,22?,26-/m0/s1
• InChIKey: WHBLLDOECOTJQU-UXNJHFGPSA-N
• XLogP: 4.50
• TPSA: 102.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.05
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?

The IUPAC name of 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile (CID 71058694) is 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile.

What is the SMILES notation for 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?

The canonical SMILES for 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile is Cc1c(N2C(=O)[C@@H]3C4CC(CN4C(=O)c4cc(C(C)(C)C)nn4Cc4ccccc4)N3C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?

The InChIKey is WHBLLDOECOTJQU-UXNJHFGPSA-N. The full InChI is InChI=1S/C30H29ClN6O3/c1-17-21(11-10-19(14-32)25(17)31)37-28(39)26-22-12-20(36(26)29(37)40)16-34(22)27(38)23-13-24(30(2,3)4)33-35(23)15-18-8-6-5-7-9-18/h5-11,13,20,22,26H,12,15-16H2,1-4H3/t20?,22?,26-/m0/s1.

What are the key properties of 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile?

4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 557.05 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6S)-8-(1-benzyl-3-tert-butylpyrazole-5-carbonyl)-3,5-dioxo-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 71058694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).