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

C54H54N10O6 — CID 158742973

IUPAC5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/2C27H27N5O3/c2*1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20/h2*3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34)
InChIKeyIMNLVCHWQGFQNM-UHFFFAOYSA-N
MW939.09 g/mol
LogP7.20
Rot. Bonds10

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

5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (PubChem CID 158742973) has the molecular formula C54H54N10O6 and a molecular weight of 939.09 g/mol. Its IUPAC name is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
PubChem CID158742973
Molecular FormulaC54H54N10O6
Molecular Weight939.09 g/mol
Exact Mass938.42
IUPAC Name5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide
SMILESCC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/2C27H27N5O3/c2*1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20/h2*3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34)
InChIKeyIMNLVCHWQGFQNM-UHFFFAOYSA-N
XLogP7.20
TPSA232.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.09
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide (CID 158742973) is 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.CC#CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is IMNLVCHWQGFQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H27N5O3/c2*1-2-6-22(33)31-14-13-27(17-31)15-19(16-27)32-25(28)23(26(29)34)24(30-32)18-9-11-21(12-10-18)35-20-7-4-3-5-8-20/h2*3-5,7-12,19H,13-17,28H2,1H3,(H2,29,34).
What are the key properties of 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide?
5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 939.09 g/mol, XLogP of 7.20, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(6-but-2-ynoyl-6-azaspiro[3.4]octan-2-yl)-3-(4-phenoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 158742973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).