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

C23H22N4O3 — CID 1114912

IUPAC(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H22N4O3/c1-13-5-8-16(9-6-13)27-23-20(14(2)26-27)21(17(12-24)22(25)30-23)15-7-10-18(28-3)19(11-15)29-4/h5-11,21H,25H2,1-4H3/t21-/m1/s1
InChIKeyPEGJPCRCZCLXNP-OAQYLSRUSA-N
MW402.45 g/mol
LogP3.72
Rot. Bonds4

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

(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 1114912) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID1114912
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H22N4O3/c1-13-5-8-16(9-6-13)27-23-20(14(2)26-27)21(17(12-24)22(25)30-23)15-7-10-18(28-3)19(11-15)29-4/h5-11,21H,25H2,1-4H3/t21-/m1/s1
InChIKeyPEGJPCRCZCLXNP-OAQYLSRUSA-N
XLogP3.72
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 985552
(4S)-6-amino-4-(4-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1223293
(4R)-6-amino-4-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 51391206
(4S)-6-amino-4-(4-chlorophenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215452
(4R)-6-amino-4-(2-methoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1215461
6-amino-3-methyl-1-(4-methylphenyl)-4-pyridin-1-ium-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4746281
6-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334684
2-[4-[6-amino-5-cyano-3-methyl-1-(3-methylphenyl)-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 19616860
(4S)-6-amino-4-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114890
2-[4-[6-amino-1-(3-chlorophenyl)-5-cyano-3-methyl-4H-pyrano[3,2-d]pyrazol-4-yl]-2-methoxyphenoxy]acetamide
CID 5211274
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-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596

Frequently Asked Questions

What is the IUPAC name of (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 1114912) is (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)cc1OC.
What is the InChIKey of (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is PEGJPCRCZCLXNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-13-5-8-16(9-6-13)27-23-20(14(2)26-27)21(17(12-24)22(25)30-23)15-7-10-18(28-3)19(11-15)29-4/h5-11,21H,25H2,1-4H3/t21-/m1/s1.
What are the key properties of (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
(4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-amino-4-(3,4-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 1114912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).