ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate

C23H29N7O3 — CID 145289974

About ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate

ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate (PubChem CID 145289974) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate
• PubChem CID: 145289974
• Molecular Formula: C23H29N7O3
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.23
• IUPAC Name: ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate
• SMILES: [H]/N=C/[C@H](Cc1c(C(=O)OCC)cnn1-c1cccc(N2CCC[C@@H](O)C2)c1)c1cn(C)nn1
• InChI: InChI=1S/C23H29N7O3/c1-3-33-23(32)20-13-25-30(22(20)10-16(12-24)21-15-28(2)27-26-21)18-7-4-6-17(11-18)29-9-5-8-19(31)14-29/h4,6-7,11-13,15-16,19,24,31H,3,5,8-10,14H2,1-2H3/b24-12+/t16-,19+/m0/s1
• InChIKey: XAPANENJWZXDCM-NCYSPUGLSA-N
• XLogP: 2.11
• TPSA: 122.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate?

The IUPAC name of ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate (CID 145289974) is ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate.

What is the SMILES notation for ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate?

The canonical SMILES for ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate is [H]/N=C/[C@H](Cc1c(C(=O)OCC)cnn1-c1cccc(N2CCC[C@@H](O)C2)c1)c1cn(C)nn1.

What is the InChIKey of ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate?

The InChIKey is XAPANENJWZXDCM-NCYSPUGLSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-3-33-23(32)20-13-25-30(22(20)10-16(12-24)21-15-28(2)27-26-21)18-7-4-6-17(11-18)29-9-5-8-19(31)14-29/h4,6-7,11-13,15-16,19,24,31H,3,5,8-10,14H2,1-2H3/b24-12+/t16-,19+/m0/s1.

What are the key properties of ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate?

ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[(3R)-3-hydroxypiperidin-1-yl]phenyl]-5-[(2R)-3-imino-2-(1-methyltriazol-4-yl)propyl]pyrazole-4-carboxylate is sourced from PubChem (CID 145289974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).