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

C26H27N5O3 — CID 72792479

IUPAC5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H27N5O3/c1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,18H,1,12-16,27H2,(H2,28,33)
InChIKeyGSESPIMMRSEZAO-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.76
Rot. Bonds6

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

5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (PubChem CID 72792479) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
PubChem CID72792479
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1
InChIInChI=1S/C26H27N5O3/c1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,18H,1,12-16,27H2,(H2,28,33)
InChIKeyGSESPIMMRSEZAO-UHFFFAOYSA-N
XLogP3.76
TPSA116.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide (CID 72792479) is 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c(C(N)=O)c3N)C2)C1.
What is the InChIKey of 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
The InChIKey is GSESPIMMRSEZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-2-21(32)30-13-12-26(16-30)14-18(15-26)31-24(27)22(25(28)33)23(29-31)17-8-10-20(11-9-17)34-19-6-4-3-5-7-19/h2-11,18H,1,12-16,27H2,(H2,28,33).
What are the key properties of 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide?
5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-phenoxyphenyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 72792479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).