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

C21H17ClN4O — CID 1215452

IUPAC(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O/c1-12-3-9-16(10-4-12)26-21-18(13(2)25-26)19(17(11-23)20(24)27-21)14-5-7-15(22)8-6-14/h3-10,19H,24H2,1-2H3/t19-/m1/s1
InChIKeyUDESGRLBAASEQX-LJQANCHMSA-N
MW376.85 g/mol
LogP4.36
Rot. Bonds2

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

(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1215452) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID1215452
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H17ClN4O/c1-12-3-9-16(10-4-12)26-21-18(13(2)25-26)19(17(11-23)20(24)27-21)14-5-7-15(22)8-6-14/h3-10,19H,24H2,1-2H3/t19-/m1/s1
InChIKeyUDESGRLBAASEQX-LJQANCHMSA-N
XLogP4.36
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.36
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

(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114890
(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
(4R)-6-amino-4-(2,4-dichlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223294
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
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-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114912
(4R)-6-amino-4-(3,4-dichlorophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983475
(4S)-6-amino-4-(3-chlorophenyl)-1-(4-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1261678
(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

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1215452) is (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccc(-n2nc(C)c3c2OC(N)=C(C#N)[C@H]3c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is UDESGRLBAASEQX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-12-3-9-16(10-4-12)26-21-18(13(2)25-26)19(17(11-23)20(24)27-21)14-5-7-15(22)8-6-14/h3-10,19H,24H2,1-2H3/t19-/m1/s1.
What are the key properties of (4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 376.85 g/mol, XLogP of 4.36, 2 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-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1215452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).