methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate

C31H30ClN6O3+ — CID 118859604

About methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 118859604) has the molecular formula C31H30ClN6O3+ and a molecular weight of 570.07 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 118859604
• Molecular Formula: C31H30ClN6O3+
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.21
• IUPAC Name: methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cccn4)c[n+]3OC)[nH]2)cc1
• InChI: InChI=1S/C31H29ClN6O3/c1-40-31(39)35-24-10-6-21(7-11-24)27-18-33-30(36-27)26(16-20-4-5-20)29-12-8-22(19-38(29)41-2)25-17-23(32)9-13-28(25)37-15-3-14-34-37/h3,6-15,17-20,26H,4-5,16H2,1-2H3,(H-,33,35,36,39)/p+1
• InChIKey: CKPSAJOBNKUPMF-UHFFFAOYSA-O
• XLogP: 6.04
• TPSA: 97.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate (CID 118859604) is methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cccn4)c[n+]3OC)[nH]2)cc1.

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

The InChIKey is CKPSAJOBNKUPMF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H29ClN6O3/c1-40-31(39)35-24-10-6-21(7-11-24)27-18-33-30(36-27)26(16-20-4-5-20)29-12-8-22(19-38(29)41-2)25-17-23(32)9-13-28(25)37-15-3-14-34-37/h3,6-15,17-20,26H,4-5,16H2,1-2H3,(H-,33,35,36,39)/p+1.

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

methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 570.07 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[1-[5-(5-chloro-2-pyrazol-1-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-2-cyclopropylethyl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 118859604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).