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

C23H22N4O — CID 1114890

IUPAC(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N4O/c1-4-16-7-9-17(10-8-16)21-19(13-24)22(25)28-23-20(21)15(3)26-27(23)18-11-5-14(2)6-12-18/h5-12,21H,4,25H2,1-3H3/t21-/m1/s1
InChIKeyIEVJHICKSXSCFU-OAQYLSRUSA-N
MW370.46 g/mol
LogP4.27
Rot. Bonds3

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

(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1114890) has the molecular formula C23H22N4O and a molecular weight of 370.46 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID1114890
Molecular FormulaC23H22N4O
Molecular Weight370.46 g/mol
Exact Mass370.18
IUPAC Name(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCCc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1
InChIInChI=1S/C23H22N4O/c1-4-16-7-9-17(10-8-16)21-19(13-24)22(25)28-23-20(21)15(3)26-27(23)18-11-5-14(2)6-12-18/h5-12,21H,4,25H2,1-3H3/t21-/m1/s1
InChIKeyIEVJHICKSXSCFU-OAQYLSRUSA-N
XLogP4.27
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile;ethanol
CID 90485049
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452
(4S)-6-amino-4-(4-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223293
6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4746281
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114912
(4S)-6-amino-4-(furan-2-yl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 869535
6-amino-4-(4-tert-butylphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 50884017
(4R)-6-amino-4-(2,4-difluorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1002407
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
(4R)-6-amino-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215461
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1114890) is (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is CCc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1.
What is the InChIKey of (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is IEVJHICKSXSCFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O/c1-4-16-7-9-17(10-8-16)21-19(13-24)22(25)28-23-20(21)15(3)26-27(23)18-11-5-14(2)6-12-18/h5-12,21H,4,25H2,1-3H3/t21-/m1/s1.
What are the key properties of (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1114890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).