5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide

C25H31N5O3 — CID 123445236

About 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide

5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 123445236) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide
• PubChem CID: 123445236
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide
• SMILES: COCc1ccc(-c2nn(C3CC4(CCN(C(O)C#CC5CC5)C4)C3)c(N)c2C(N)=O)cc1
• InChI: InChI=1S/C25H31N5O3/c1-33-14-17-4-7-18(8-5-17)22-21(24(27)32)23(26)30(28-22)19-12-25(13-19)10-11-29(15-25)20(31)9-6-16-2-3-16/h4-5,7-8,16,19-20,31H,2-3,10-15,26H2,1H3,(H2,27,32)
• InChIKey: GFMTYGPYAFIWKG-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide (CID 123445236) is 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide is COCc1ccc(-c2nn(C3CC4(CCN(C(O)C#CC5CC5)C4)C3)c(N)c2C(N)=O)cc1.

What is the InChIKey of 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide?

The InChIKey is GFMTYGPYAFIWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-33-14-17-4-7-18(8-5-17)22-21(24(27)32)23(26)30(28-22)19-12-25(13-19)10-11-29(15-25)20(31)9-6-16-2-3-16/h4-5,7-8,16,19-20,31H,2-3,10-15,26H2,1H3,(H2,27,32).

What are the key properties of 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide?

5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 449.56 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-1-[6-(3-cyclopropyl-1-hydroxyprop-2-ynyl)-6-azaspiro[3.4]octan-2-yl]-3-[4-(methoxymethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 123445236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).