6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C24H21N5O2 — CID 3154828

IUPAC6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H21N5O2/c1-2-8-18-20-22(28-27-18)31-21(26)17(13-25)24(20)16-11-6-7-12-19(16)29(23(24)30)14-15-9-4-3-5-10-15/h3-7,9-12H,2,8,14,26H2,1H3,(H,27,28)
InChIKeyKULPLGNGSGGSNB-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.28
Rot. Bonds4

About 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 3154828) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID3154828
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2
InChIInChI=1S/C24H21N5O2/c1-2-8-18-20-22(28-27-18)31-21(26)17(13-25)24(20)16-11-6-7-12-19(16)29(23(24)30)14-15-9-4-3-5-10-15/h3-7,9-12H,2,8,14,26H2,1H3,(H,27,28)
InChIKeyKULPLGNGSGGSNB-UHFFFAOYSA-N
XLogP3.28
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 3154828) is 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CCCc1[nH]nc2c1C1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is KULPLGNGSGGSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-2-8-18-20-22(28-27-18)31-21(26)17(13-25)24(20)16-11-6-7-12-19(16)29(23(24)30)14-15-9-4-3-5-10-15/h3-7,9-12H,2,8,14,26H2,1H3,(H,27,28).
What are the key properties of 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 411.47 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1'-benzyl-2'-oxo-3-propylspiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 3154828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).