5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide

C25H27N7O2 — CID 129255258

IUPAC5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C25H27N7O2/c1-2-6-20(33)30-10-9-25(16-30)11-19(12-25)32-23(26)21(24(27)34)22(29-32)18-13-28-31(15-18)14-17-7-4-3-5-8-17/h3-5,7-8,13,15,19H,9-12,14,16,26H2,1H3,(H2,27,34)
InChIKeyQNNJMWIVIVLSHC-UHFFFAOYSA-N
MW457.54 g/mol
LogP2.05
Rot. Bonds5

About 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide

5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (PubChem CID 129255258) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
PubChem CID129255258
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5)c4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C25H27N7O2/c1-2-6-20(33)30-10-9-25(16-30)11-19(12-25)32-23(26)21(24(27)34)22(29-32)18-13-28-31(15-18)14-17-7-4-3-5-8-17/h3-5,7-8,13,15,19H,9-12,14,16,26H2,1H3,(H2,27,34)
InChIKeyQNNJMWIVIVLSHC-UHFFFAOYSA-N
XLogP2.05
TPSA125.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (CID 129255258) is 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4cnn(Cc5ccccc5)c4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The InChIKey is QNNJMWIVIVLSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-2-6-20(33)30-10-9-25(16-30)11-19(12-25)32-23(26)21(24(27)34)22(29-32)18-13-28-31(15-18)14-17-7-4-3-5-8-17/h3-5,7-8,13,15,19H,9-12,14,16,26H2,1H3,(H2,27,34).
What are the key properties of 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide has a molecular weight of 457.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1-benzylpyrazol-4-yl)-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 129255258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).