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

C20H18N4O2 — CID 3137239

IUPAC6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1
InChIInChI=1S/C20H18N4O2/c1-11-4-7-14(8-5-11)24-20-17(13(3)23-24)18(15(10-21)19(22)26-20)16-9-6-12(2)25-16/h4-9,18H,22H2,1-3H3
InChIKeyIICOMBXZPLOYOG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.61
Rot. Bonds2

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

6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3137239) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3137239
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1
InChIInChI=1S/C20H18N4O2/c1-11-4-7-14(8-5-11)24-20-17(13(3)23-24)18(15(10-21)19(22)26-20)16-9-6-12(2)25-16/h4-9,18H,22H2,1-3H3
InChIKeyIICOMBXZPLOYOG-UHFFFAOYSA-N
XLogP3.61
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.61
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-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3137239) is 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccc(C)o2)cc1.
What is the InChIKey of 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IICOMBXZPLOYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-11-4-7-14(8-5-11)24-20-17(13(3)23-24)18(15(10-21)19(22)26-20)16-9-6-12(2)25-16/h4-9,18H,22H2,1-3H3.
What are the key properties of 6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 346.39 g/mol, XLogP of 3.61, 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-4-(5-methylfuran-2-yl)-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3137239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).