6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C21H17ClN4O — CID 2871988

IUPAC6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H17ClN4O/c1-13-18-19(15-7-9-16(22)10-8-15)17(11-23)20(24)27-21(18)26(25-13)12-14-5-3-2-4-6-14/h2-10,19H,12,24H2,1H3
InChIKeyQLRBEASDNQIIFH-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.11
Rot. Bonds3

About 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2871988) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2871988
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C21H17ClN4O/c1-13-18-19(15-7-9-16(22)10-8-15)17(11-23)20(24)27-21(18)26(25-13)12-14-5-3-2-4-6-14/h2-10,19H,12,24H2,1H3
InChIKeyQLRBEASDNQIIFH-UHFFFAOYSA-N
XLogP4.11
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

Analyze 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2871988) is 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is QLRBEASDNQIIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-13-18-19(15-7-9-16(22)10-8-15)17(11-23)20(24)27-21(18)26(25-13)12-14-5-3-2-4-6-14/h2-10,19H,12,24H2,1H3.
What are the key properties of 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2871988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).