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

C28H24N4O4 — CID 3540651

IUPAC6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC
InChIInChI=1S/C28H24N4O4/c1-33-21-15-14-19(25(34-2)26(21)35-3)22-20(16-29)27(30)36-28-23(22)24(17-10-6-4-7-11-17)31-32(28)18-12-8-5-9-13-18/h4-15,22H,30H2,1-3H3
InChIKeyALCIPBOWGZEBPT-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.78
Rot. Bonds6

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

6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3540651) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3540651
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC
InChIInChI=1S/C28H24N4O4/c1-33-21-15-14-19(25(34-2)26(21)35-3)22-20(16-29)27(30)36-28-23(22)24(17-10-6-4-7-11-17)31-32(28)18-12-8-5-9-13-18/h4-15,22H,30H2,1-3H3
InChIKeyALCIPBOWGZEBPT-UHFFFAOYSA-N
XLogP4.78
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3540651) is 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3c2c(-c2ccccc2)nn3-c2ccccc2)c(OC)c1OC.
What is the InChIKey of 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is ALCIPBOWGZEBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-33-21-15-14-19(25(34-2)26(21)35-3)22-20(16-29)27(30)36-28-23(22)24(17-10-6-4-7-11-17)31-32(28)18-12-8-5-9-13-18/h4-15,22H,30H2,1-3H3.
What are the key properties of 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 480.52 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3540651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).