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

C19H16N4O2 — CID 2872325

IUPAC6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIInChI=1S/C19H16N4O2/c1-12-16-17(15-8-5-9-24-15)14(10-20)18(21)25-19(16)23(22-12)11-13-6-3-2-4-7-13/h2-9,17H,11,21H2,1H3
InChIKeyAMVUBJGOJIQFDS-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.05
Rot. Bonds3

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

6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 2872325) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID2872325
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Name6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(Cc2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2
InChIInChI=1S/C19H16N4O2/c1-12-16-17(15-8-5-9-24-15)14(10-20)18(21)25-19(16)23(22-12)11-13-6-3-2-4-7-13/h2-9,17H,11,21H2,1H3
InChIKeyAMVUBJGOJIQFDS-UHFFFAOYSA-N
XLogP3.05
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.05
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-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 2872325) is 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(Cc2ccccc2)c2c1C(c1ccco1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is AMVUBJGOJIQFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-12-16-17(15-8-5-9-24-15)14(10-20)18(21)25-19(16)23(22-12)11-13-6-3-2-4-7-13/h2-9,17H,11,21H2,1H3.
What are the key properties of 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 332.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-4-(furan-2-yl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 2872325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).