4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

C29H35N9O — CID 19384156

About 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 19384156) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19384156
• Molecular Formula: C29H35N9O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C(C)C)cnn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C29H35N9O/c1-6-7-10-23-18-37(28-26(19(2)3)16-31-38(28)20(4)5)29(39)36(23)17-22-14-13-21(15-30-22)24-11-8-9-12-25(24)27-32-34-35-33-27/h8-9,11-16,18-20H,6-7,10,17H2,1-5H3,(H,32,33,34,35)
• InChIKey: QAKLFYBDWIZHGC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 112.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 19384156) is 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(C)C)cnn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.

What is the InChIKey of 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

The InChIKey is QAKLFYBDWIZHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-6-7-10-23-18-37(28-26(19(2)3)16-31-38(28)20(4)5)29(39)36(23)17-22-14-13-21(15-30-22)24-11-8-9-12-25(24)27-32-34-35-33-27/h8-9,11-16,18-20H,6-7,10,17H2,1-5H3,(H,32,33,34,35).

What are the key properties of 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one?

4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 525.66 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-[1,4-di(propan-2-yl)pyrazol-5-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19384156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).