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

C21H14ClN5O2 — CID 663732

IUPAC6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21
InChIInChI=1S/C21H14ClN5O2/c1-27-15-5-3-2-4-13(15)21(20(27)28)14(10-23)18(24)29-19-16(21)17(25-26-19)11-6-8-12(22)9-7-11/h2-9H,24H2,1H3,(H,25,26)
InChIKeyBBDXIMDSJRRLGZ-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.08
Rot. Bonds1

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

6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (PubChem CID 663732) has the molecular formula C21H14ClN5O2 and a molecular weight of 403.83 g/mol. Its IUPAC name is 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
PubChem CID663732
Molecular FormulaC21H14ClN5O2
Molecular Weight403.83 g/mol
Exact Mass403.08
IUPAC Name6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile
SMILESCN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21
InChIInChI=1S/C21H14ClN5O2/c1-27-15-5-3-2-4-13(15)21(20(27)28)14(10-23)18(24)29-19-16(21)17(25-26-19)11-6-8-12(22)9-7-11/h2-9H,24H2,1H3,(H,25,26)
InChIKeyBBDXIMDSJRRLGZ-UHFFFAOYSA-N
XLogP3.08
TPSA108.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The IUPAC name of 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile (CID 663732) is 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile.
What is the SMILES notation for 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The canonical SMILES for 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is CN1C(=O)C2(C(C#N)=C(N)Oc3n[nH]c(-c4ccc(Cl)cc4)c32)c2ccccc21.
What is the InChIKey of 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
The InChIKey is BBDXIMDSJRRLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2/c1-27-15-5-3-2-4-13(15)21(20(27)28)14(10-23)18(24)29-19-16(21)17(25-26-19)11-6-8-12(22)9-7-11/h2-9H,24H2,1H3,(H,25,26).
What are the key properties of 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile?
6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile has a molecular weight of 403.83 g/mol, XLogP of 3.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-(4-chlorophenyl)-1'-methyl-2'-oxospiro[2H-pyrano[2,3-c]pyrazole-4,3'-indole]-5-carbonitrile is sourced from PubChem (CID 663732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).