(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

C20H21ClN4O4S — CID 40820993

About (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 40820993) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 40820993
• Molecular Formula: C20H21ClN4O4S
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.10
• IUPAC Name: (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1ccc2nc(COC(=O)/C=C/c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3Cl)cn2c1
• InChI: InChI=1S/C20H21ClN4O4S/c1-13-3-5-18-22-15(10-24(18)9-13)11-29-19(26)6-4-17-14(2)23-25(20(17)21)16-7-8-30(27,28)12-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3/b6-4+/t16-/m0/s1
• InChIKey: SHCBBXWHRNINIE-NBUZRDOWSA-N
• XLogP: 2.92
• TPSA: 95.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 40820993) is (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1ccc2nc(COC(=O)/C=C/c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3Cl)cn2c1.

What is the InChIKey of (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is SHCBBXWHRNINIE-NBUZRDOWSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-13-3-5-18-22-15(10-24(18)9-13)11-29-19(26)6-4-17-14(2)23-25(20(17)21)16-7-8-30(27,28)12-16/h3-6,9-10,16H,7-8,11-12H2,1-2H3/b6-4+/t16-/m0/s1.

What are the key properties of (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

(6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 448.93 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6-methylimidazo[1,2-a]pyridin-2-yl)methyl (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 40820993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).