5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

C26H25N5O3 — CID 73051958

IUPAC5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H25N5O3/c1-2-6-21(32)30-15-26(16-30)13-18(14-26)31-24(27)22(25(28)33)23(29-31)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,18H,13-16,27H2,1H3,(H2,28,33)
InChIKeyCWWGDMUDYGRTFX-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.21
Rot. Bonds5

About 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide

5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 73051958) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID73051958
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H25N5O3/c1-2-6-21(32)30-15-26(16-30)13-18(14-26)31-24(27)22(25(28)33)23(29-31)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,18H,13-16,27H2,1H3,(H2,28,33)
InChIKeyCWWGDMUDYGRTFX-UHFFFAOYSA-N
XLogP3.21
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 73051958) is 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is CWWGDMUDYGRTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-2-6-21(32)30-15-26(16-30)13-18(14-26)31-24(27)22(25(28)33)23(29-31)17-9-11-20(12-10-17)34-19-7-4-3-5-8-19/h3-5,7-12,18H,13-16,27H2,1H3,(H2,28,33).
What are the key properties of 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 455.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-but-2-ynoyl-2-azaspiro[3.3]heptan-6-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 73051958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).