1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine

C27H32N4O4S — CID 177150678

About 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine

1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine (PubChem CID 177150678) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine.

Molecular Properties

• Compound Name: 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine
• PubChem CID: 177150678
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine
• SMILES: CC(C)(C)n1nc(Nc2ccc3c(c2)S(=O)CC3)cc1C1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C27H32N4O4S/c1-27(2,3)30-24(17-26(29-30)28-20-7-4-19-14-15-36(34)25(19)16-20)18-5-10-22(11-6-18)35-23-12-8-21(9-13-23)31(32)33/h4,7-9,12-13,16-18,22H,5-6,10-11,14-15H2,1-3H3,(H,28,29)
• InChIKey: FCKUIFYRUJECES-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine?

The IUPAC name of 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine (CID 177150678) is 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine.

What is the SMILES notation for 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine?

The canonical SMILES for 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine is CC(C)(C)n1nc(Nc2ccc3c(c2)S(=O)CC3)cc1C1CCC(Oc2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine?

The InChIKey is FCKUIFYRUJECES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-27(2,3)30-24(17-26(29-30)28-20-7-4-19-14-15-36(34)25(19)16-20)18-5-10-22(11-6-18)35-23-12-8-21(9-13-23)31(32)33/h4,7-9,12-13,16-18,22H,5-6,10-11,14-15H2,1-3H3,(H,28,29).

What are the key properties of 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine?

1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine has a molecular weight of 508.64 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-5-[4-(4-nitrophenoxy)cyclohexyl]-N-(1-oxo-2,3-dihydro-1-benzothiophen-6-yl)pyrazol-3-amine is sourced from PubChem (CID 177150678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).