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

C19H16N4O2 — CID 654998

IUPAC6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIInChI=1S/C19H16N4O2/c1-11-3-5-14(6-4-11)23-19-16(12(2)22-23)17(13-7-8-24-10-13)15(9-20)18(21)25-19/h3-8,10,17H,21H2,1-2H3
InChIKeyIPVHWOSWRVBKFJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.30
Rot. Bonds2

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

6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 654998) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID654998
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1
InChIInChI=1S/C19H16N4O2/c1-11-3-5-14(6-4-11)23-19-16(12(2)22-23)17(13-7-8-24-10-13)15(9-20)18(21)25-19/h3-8,10,17H,21H2,1-2H3
InChIKeyIPVHWOSWRVBKFJ-UHFFFAOYSA-N
XLogP3.30
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.30
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-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 654998) is 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)C3c2ccoc2)cc1.
What is the InChIKey of 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IPVHWOSWRVBKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-11-3-5-14(6-4-11)23-19-16(12(2)22-23)17(13-7-8-24-10-13)15(9-20)18(21)25-19/h3-8,10,17H,21H2,1-2H3.
What are the key properties of 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(furan-3-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 654998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).