methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate

C28H25ClN8O3 — CID 167421791

About methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate

methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate (PubChem CID 167421791) has the molecular formula C28H25ClN8O3 and a molecular weight of 557.01 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate
• PubChem CID: 167421791
• Molecular Formula: C28H25ClN8O3
• Molecular Weight: 557.01 g/mol
• Exact Mass: 556.17
• IUPAC Name: methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1
• InChI: InChI=1S/C28H25ClN8O3/c1-40-28(38)32-23-8-4-19(5-9-23)21-14-31-35(15-21)27(12-18-2-3-18)26-10-6-20(16-37(26)39)24-13-22(29)7-11-25(24)36-17-30-33-34-36/h4-11,13-18,27H,2-3,12H2,1H3,(H,32,38)
• InChIKey: HRJWNRPDBZGIOP-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 126.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.01
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate (CID 167421791) is methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnn(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])c2)cc1.

What is the InChIKey of methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?

The InChIKey is HRJWNRPDBZGIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN8O3/c1-40-28(38)32-23-8-4-19(5-9-23)21-14-31-35(15-21)27(12-18-2-3-18)26-10-6-20(16-37(26)39)24-13-22(29)7-11-25(24)36-17-30-33-34-36/h4-11,13-18,27H,2-3,12H2,1H3,(H,32,38).

What are the key properties of methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate?

methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate has a molecular weight of 557.01 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 167421791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).