6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C26H20N4O2 — CID 3528661

IUPAC6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C26H20N4O2/c1-31-20-14-12-17(13-15-20)22-21(16-27)25(28)32-26-23(22)24(18-8-4-2-5-9-18)29-30(26)19-10-6-3-7-11-19/h2-15,22H,28H2,1H3
InChIKeyOOCJZFSWSZJDAT-UHFFFAOYSA-N
MW420.47 g/mol
LogP4.77
Rot. Bonds4

About 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3528661) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3528661
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C26H20N4O2/c1-31-20-14-12-17(13-15-20)22-21(16-27)25(28)32-26-23(22)24(18-8-4-2-5-9-18)29-30(26)19-10-6-3-7-11-19/h2-15,22H,28H2,1H3
InChIKeyOOCJZFSWSZJDAT-UHFFFAOYSA-N
XLogP4.77
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 54.77
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-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3528661) is 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is OOCJZFSWSZJDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-31-20-14-12-17(13-15-20)22-21(16-27)25(28)32-26-23(22)24(18-8-4-2-5-9-18)29-30(26)19-10-6-3-7-11-19/h2-15,22H,28H2,1H3.
What are the key properties of 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 420.47 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-methoxyphenyl)-1,3-diphenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3528661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).