6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C18H16N6O — CID 118648130

IUPAC6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(-n3ccnc3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H16N6O/c1-11-15-16(14(9-19)17(20)25-18(15)23(2)22-11)12-3-5-13(6-4-12)24-8-7-21-10-24/h3-8,10,16H,20H2,1-2H3
InChIKeyKRCBRQYKLGVCAS-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.13
Rot. Bonds2

About 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 118648130) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID118648130
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(-n3ccnc3)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C18H16N6O/c1-11-15-16(14(9-19)17(20)25-18(15)23(2)22-11)12-3-5-13(6-4-12)24-8-7-21-10-24/h3-8,10,16H,20H2,1-2H3
InChIKeyKRCBRQYKLGVCAS-UHFFFAOYSA-N
XLogP2.13
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-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-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 118648130) is 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(C)c2c1C(c1ccc(-n3ccnc3)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is KRCBRQYKLGVCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-11-15-16(14(9-19)17(20)25-18(15)23(2)22-11)12-3-5-13(6-4-12)24-8-7-21-10-24/h3-8,10,16H,20H2,1-2H3.
What are the key properties of 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 332.37 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-imidazol-1-ylphenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 118648130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).