N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C29H27Cl2FN4O4 — CID 118615566

About N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615566) has the molecular formula C29H27Cl2FN4O4 and a molecular weight of 585.46 g/mol. Its IUPAC name is N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615566
• Molecular Formula: C29H27Cl2FN4O4
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.14
• IUPAC Name: N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(CCO)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C29H27Cl2FN4O4/c1-29(2,3)35(8-9-37)28(38)25-22-15-40-24-14-23(39-4)20(19-6-5-7-33-27(19)32)13-21(24)26(22)36(34-25)18-11-16(30)10-17(31)12-18/h5-7,10-14,37H,8-9,15H2,1-4H3
• InChIKey: BPUJKMJIPWQAFO-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615566) is N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(CCO)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is BPUJKMJIPWQAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2FN4O4/c1-29(2,3)35(8-9-37)28(38)25-22-15-40-24-14-23(39-4)20(19-6-5-7-33-27(19)32)13-21(24)26(22)36(34-25)18-11-16(30)10-17(31)12-18/h5-7,10-14,37H,8-9,15H2,1-4H3.

What are the key properties of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 585.46 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-N-(2-hydroxyethyl)-7-methoxy-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).