XZHQMHRDGYCEBJ-UHFFFAOYSA-N

C₂₀H₂₄N₄O₄S — CID 86696935

About XZHQMHRDGYCEBJ-UHFFFAOYSA-N

XZHQMHRDGYCEBJ-UHFFFAOYSA-N (PubChem CID 86696935) has the molecular formula C₂₀H₂₄N₄O₄S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: XZHQMHRDGYCEBJ-UHFFFAOYSA-N
• PubChem CID: 86696935
• Molecular Formula: C₂₀H₂₄N₄O₄S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC
• InChI: InChI=1S/C20H24N4O4S/c1-4-15(25)16-14(17-18(19(26)28-5-2)29-20(21)22-17)11-24(23-16)10-12-6-8-13(27-3)9-7-12/h6-9,11,15,25H,4-5,10H2,1-3H3,(H2,21,22)
• InChIKey: XZHQMHRDGYCEBJ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 112.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of XZHQMHRDGYCEBJ-UHFFFAOYSA-N?

The IUPAC name of XZHQMHRDGYCEBJ-UHFFFAOYSA-N (CID 86696935) is ethyl 2-amino-4-[3-(1-hydroxypropyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for XZHQMHRDGYCEBJ-UHFFFAOYSA-N?

The canonical SMILES for XZHQMHRDGYCEBJ-UHFFFAOYSA-N is CCOC(=O)c1sc(N)nc1-c1cn(Cc2ccc(OC)cc2)nc1C(O)CC.

What is the InChIKey of XZHQMHRDGYCEBJ-UHFFFAOYSA-N?

The InChIKey is XZHQMHRDGYCEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-4-15(25)16-14(17-18(19(26)28-5-2)29-20(21)22-17)11-24(23-16)10-12-6-8-13(27-3)9-7-12/h6-9,11,15,25H,4-5,10H2,1-3H3,(H2,21,22).

What are the key properties of XZHQMHRDGYCEBJ-UHFFFAOYSA-N?

XZHQMHRDGYCEBJ-UHFFFAOYSA-N has a molecular weight of 416.50 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for XZHQMHRDGYCEBJ-UHFFFAOYSA-N is sourced from PubChem (CID 86696935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86696935 — identifiers, structure, computed properties (public domain)

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