N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

C29H27Cl2N5O3 — CID 170971844

About N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 170971844) has the molecular formula C29H27Cl2N5O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
• PubChem CID: 170971844
• Molecular Formula: C29H27Cl2N5O3
• Molecular Weight: 564.47 g/mol
• Exact Mass: 563.15
• IUPAC Name: N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)C2
• InChI: InChI=1S/C29H27Cl2N5O3/c1-29(2,3)35(4)28(38)25-23-7-15-8-24(39-5)21(16-6-17(27(32)37)14-33-13-16)12-22(15)26(23)36(34-25)20-10-18(30)9-19(31)11-20/h6,8-14H,7H2,1-5H3,(H2,32,37)
• InChIKey: QBXHEKKXQWFHRH-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 103.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.47
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 170971844) is N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)C2.

What is the InChIKey of N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?

The InChIKey is QBXHEKKXQWFHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3/c1-29(2,3)35(4)28(38)25-23-7-15-8-24(39-5)21(16-6-17(27(32)37)14-33-13-16)12-22(15)26(23)36(34-25)20-10-18(30)9-19(31)11-20/h6,8-14H,7H2,1-5H3,(H2,32,37).

What are the key properties of N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?

N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 564.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-7-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-6-methoxy-N-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 170971844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).