6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C19H16N4OS — CID 650693

IUPAC6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1
InChIInChI=1S/C19H16N4OS/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-25-15)14(10-20)18(21)24-19/h3-9,17H,21H2,1-2H3
InChIKeyIEOMMXNNYUWXOO-UHFFFAOYSA-N
MW348.43 g/mol
LogP3.77
Rot. Bonds2

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

6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 650693) has the molecular formula C19H16N4OS and a molecular weight of 348.43 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID650693
Molecular FormulaC19H16N4OS
Molecular Weight348.43 g/mol
Exact Mass348.10
IUPAC Name6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1
InChIInChI=1S/C19H16N4OS/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-25-15)14(10-20)18(21)24-19/h3-9,17H,21H2,1-2H3
InChIKeyIEOMMXNNYUWXOO-UHFFFAOYSA-N
XLogP3.77
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 650693) is 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2cccs2)cc1.
What is the InChIKey of 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IEOMMXNNYUWXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4OS/c1-11-5-7-13(8-6-11)23-19-16(12(2)22-23)17(15-4-3-9-25-15)14(10-20)18(21)24-19/h3-9,17H,21H2,1-2H3.
What are the key properties of 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 348.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-(4-methylphenyl)-4-thiophen-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 650693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).