4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide

C27H31N5O5 — CID 160775973

About 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide

4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide (PubChem CID 160775973) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide
• PubChem CID: 160775973
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide
• SMILES: CCCn1cc(OCCC(O)CO)c(C(=O)Nc2ccc(Oc3ccnc4cc(C)c(C)cc34)cn2)n1
• InChI: InChI=1S/C27H31N5O5/c1-4-10-32-15-24(36-11-8-19(34)16-33)26(31-32)27(35)30-25-6-5-20(14-29-25)37-23-7-9-28-22-13-18(3)17(2)12-21(22)23/h5-7,9,12-15,19,33-34H,4,8,10-11,16H2,1-3H3,(H,29,30,35)
• InChIKey: RZYHGUZRANLOLN-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 131.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide?

The IUPAC name of 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide (CID 160775973) is 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide.

What is the SMILES notation for 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide?

The canonical SMILES for 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide is CCCn1cc(OCCC(O)CO)c(C(=O)Nc2ccc(Oc3ccnc4cc(C)c(C)cc34)cn2)n1.

What is the InChIKey of 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide?

The InChIKey is RZYHGUZRANLOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-4-10-32-15-24(36-11-8-19(34)16-33)26(31-32)27(35)30-25-6-5-20(14-29-25)37-23-7-9-28-22-13-18(3)17(2)12-21(22)23/h5-7,9,12-15,19,33-34H,4,8,10-11,16H2,1-3H3,(H,29,30,35).

What are the key properties of 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide?

4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide has a molecular weight of 505.58 g/mol, XLogP of 4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydroxybutoxy)-N-[5-(6,7-dimethylquinolin-4-yl)oxy-2-pyridinyl]-1-propylpyrazole-3-carboxamide is sourced from PubChem (CID 160775973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).