6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

C23H19N5O2 — CID 23475422

IUPAC6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCc1cccc(CN2C(=O)C3(C(C#N)=C(N)Oc4n[nH]c(C)c43)c3ccccc32)c1
InChIInChI=1S/C23H19N5O2/c1-13-6-5-7-15(10-13)12-28-18-9-4-3-8-16(18)23(22(28)29)17(11-24)20(25)30-21-19(23)14(2)26-27-21/h3-10H,12,25H2,1-2H3,(H,26,27)
InChIKeyPHYZSUNMYIDVMB-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.95
Rot. Bonds2

About 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile

6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 23475422) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID23475422
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCc1cccc(CN2C(=O)C3(C(C#N)=C(N)Oc4n[nH]c(C)c43)c3ccccc32)c1
InChIInChI=1S/C23H19N5O2/c1-13-6-5-7-15(10-13)12-28-18-9-4-3-8-16(18)23(22(28)29)17(11-24)20(25)30-21-19(23)14(2)26-27-21/h3-10H,12,25H2,1-2H3,(H,26,27)
InChIKeyPHYZSUNMYIDVMB-UHFFFAOYSA-N
XLogP2.95
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 23475422) is 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is Cc1cccc(CN2C(=O)C3(C(C#N)=C(N)Oc4n[nH]c(C)c43)c3ccccc32)c1.
What is the InChIKey of 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is PHYZSUNMYIDVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2/c1-13-6-5-7-15(10-13)12-28-18-9-4-3-8-16(18)23(22(28)29)17(11-24)20(25)30-21-19(23)14(2)26-27-21/h3-10H,12,25H2,1-2H3,(H,26,27).
What are the key properties of 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 397.44 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1'-[(3-methylphenyl)methyl]-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 23475422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).