6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile

C26H20N4O2 — CID 66552655

IUPAC6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C26H20N4O2/c1-17-23-24(18-9-8-14-21(15-18)31-20-12-6-3-7-13-20)22(16-27)25(28)32-26(23)30(29-17)19-10-4-2-5-11-19/h2-15,24H,28H2,1H3
InChIKeyFKWZLLLVEOKDHW-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.19
Rot. Bonds4

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

6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 66552655) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID66552655
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(-c2ccccc2)c2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2
InChIInChI=1S/C26H20N4O2/c1-17-23-24(18-9-8-14-21(15-18)31-20-12-6-3-7-13-20)22(16-27)25(28)32-26(23)30(29-17)19-10-4-2-5-11-19/h2-15,24H,28H2,1H3
InChIKeyFKWZLLLVEOKDHW-UHFFFAOYSA-N
XLogP5.19
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.19
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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Related Compounds

6-Amino-3-methyl-1,4-diphenyl-1,4-dihydropyrano(2,3-c)pyrazole-5-carbonitrile
CID 326810
6-Amino-4-(4-fluorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2802851
6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 648301
6-Amino-4-(4-methoxyphenyl)-1,3-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3528661
6-Amino-4-(4-chlorophenyl)-1,4-dihydro-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326837
6-Amino-4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865714
6-Amino-1,3-diphenyl-4-(2,3,4-trimethoxyphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3540651
6-amino-1,3-diphenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 5195681
Mls000757075
CID 326813
6-Amino-1,4-dihydro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326812
6-Amino-1,4-dihydro-3-methyl-4-(3-nitrophenyl)-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835010
6-Amino-4-(2-chlorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835018

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 66552655) is 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(-c2ccccc2)c2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is FKWZLLLVEOKDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-17-23-24(18-9-8-14-21(15-18)31-20-12-6-3-7-13-20)22(16-27)25(28)32-26(23)30(29-17)19-10-4-2-5-11-19/h2-15,24H,28H2,1H3.
What are the key properties of 6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-4-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 420.47 g/mol, XLogP of 5.19, 4 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-(3-phenoxyphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 66552655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).