ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate

C30H34N6O3 — CID 54253587

About ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate

ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate (PubChem CID 54253587) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate
• PubChem CID: 54253587
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)OCC)CC1)CCC2
• InChI: InChI=1S/C30H34N6O3/c1-3-8-25-24(28(37)35-18-7-11-26(36(25)35)30(16-17-30)29(38)39-4-2)19-20-12-14-21(15-13-20)22-9-5-6-10-23(22)27-31-33-34-32-27/h5-6,9-10,12-15,26H,3-4,7-8,11,16-19H2,1-2H3,(H,31,32,33,34)
• InChIKey: QYLRBWQDDTUQPO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate?

The IUPAC name of ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate (CID 54253587) is ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate.

What is the SMILES notation for ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate?

The canonical SMILES for ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate is CCCc1c(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(=O)n2n1C(C1(C(=O)OCC)CC1)CCC2.

What is the InChIKey of ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate?

The InChIKey is QYLRBWQDDTUQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-3-8-25-24(28(37)35-18-7-11-26(36(25)35)30(16-17-30)29(38)39-4-2)19-20-12-14-21(15-13-20)22-9-5-6-10-23(22)27-31-33-34-32-27/h5-6,9-10,12-15,26H,3-4,7-8,11,16-19H2,1-2H3,(H,31,32,33,34).

What are the key properties of ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate?

ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate has a molecular weight of 526.64 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[1-oxo-3-propyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-5-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 54253587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).