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

C23H22N4O3 — CID 651315

IUPAC6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)c1
InChIInChI=1S/C23H22N4O3/c1-13-5-7-15(8-6-13)27-23-20(14(2)26-27)21(18(12-24)22(25)30-23)17-11-16(28-3)9-10-19(17)29-4/h5-11,21H,25H2,1-4H3
InChIKeyMSXJWRXYCOCVOS-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.72
Rot. Bonds4

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

6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 651315) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID651315
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)c1
InChIInChI=1S/C23H22N4O3/c1-13-5-7-15(8-6-13)27-23-20(14(2)26-27)21(18(12-24)22(25)30-23)17-11-16(28-3)9-10-19(17)29-4/h5-11,21H,25H2,1-4H3
InChIKeyMSXJWRXYCOCVOS-UHFFFAOYSA-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

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-(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
6-Amino-1,4-dihydro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326812
6-Amino-4-(2,5-dimethoxy-PH)3-ET-1,4-dihydropyrano(2,3-C)pyrazole-5-carbonitrile
CID 3141759
6-Amino-4-(4-hydroxyphenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835012
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017
6-Amino-4-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660166

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 651315) is 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc(C)cc2)c1.
What is the InChIKey of 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is MSXJWRXYCOCVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-13-5-7-15(8-6-13)27-23-20(14(2)26-27)21(18(12-24)22(25)30-23)17-11-16(28-3)9-10-19(17)29-4/h5-11,21H,25H2,1-4H3.
What are the key properties of 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(2,5-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 6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 651315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).