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

C29H25Cl2N5O3 — CID 118615229

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

N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615229) has the molecular formula C29H25Cl2N5O3 and a molecular weight of 562.46 g/mol. Its IUPAC name is N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615229
• Molecular Formula: C29H25Cl2N5O3
• Molecular Weight: 562.46 g/mol
• Exact Mass: 561.13
• IUPAC Name: N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccnc1C#N)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C29H25Cl2N5O3/c1-29(2,3)35(4)28(37)26-22-15-39-25-13-24(38-5)20(19-7-6-8-33-23(19)14-32)12-21(25)27(22)36(34-26)18-10-16(30)9-17(31)11-18/h6-13H,15H2,1-5H3
• InChIKey: OGAWQPGDFSZYQY-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 93.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.46
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615229) is N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

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

The canonical SMILES for N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cccnc1C#N)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

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

The InChIKey is OGAWQPGDFSZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3/c1-29(2,3)35(4)28(37)26-22-15-39-25-13-24(38-5)20(19-7-6-8-33-23(19)14-32)12-21(25)27(22)36(34-26)18-10-16(30)9-17(31)11-18/h6-13H,15H2,1-5H3.

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

N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 562.46 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-(2-cyano-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).