1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide

C22H26ClN4O2+ — CID 9461134

About 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide

1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide (PubChem CID 9461134) has the molecular formula C22H26ClN4O2+ and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide
• PubChem CID: 9461134
• Molecular Formula: C22H26ClN4O2+
• Molecular Weight: 413.93 g/mol
• Exact Mass: 413.17
• IUPAC Name: 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide
• SMILES: Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1
• InChI: InChI=1S/C22H25ClN4O2/c1-16-20(21(23)27(25-16)15-17-8-3-2-4-9-17)22(28)24-14-18(19-10-7-13-29-19)26-11-5-6-12-26/h2-4,7-10,13,18H,5-6,11-12,14-15H2,1H3,(H,24,28)/p+1/t18-/m0/s1
• InChIKey: YYPFOBNPEVPBEX-SFHVURJKSA-O
• XLogP: 2.64
• TPSA: 64.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.93
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide (CID 9461134) is 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1.

What is the InChIKey of 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide?

The InChIKey is YYPFOBNPEVPBEX-SFHVURJKSA-O. The full InChI is InChI=1S/C22H25ClN4O2/c1-16-20(21(23)27(25-16)15-17-8-3-2-4-9-17)22(28)24-14-18(19-10-7-13-29-19)26-11-5-6-12-26/h2-4,7-10,13,18H,5-6,11-12,14-15H2,1H3,(H,24,28)/p+1/t18-/m0/s1.

What are the key properties of 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide?

1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 9461134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).