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

C22H20N4O3 — CID 648301

IUPAC6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC
InChIInChI=1S/C22H20N4O3/c1-13-18-19(15-10-7-11-17(27-2)20(15)28-3)16(12-23)21(24)29-22(18)26(25-13)14-8-5-4-6-9-14/h4-11,19H,24H2,1-3H3
InChIKeyNMWKXTVRWVZUGE-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.42
Rot. Bonds4

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

6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 648301) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID648301
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC
InChIInChI=1S/C22H20N4O3/c1-13-18-19(15-10-7-11-17(27-2)20(15)28-3)16(12-23)21(24)29-22(18)26(25-13)14-8-5-4-6-9-14/h4-11,19H,24H2,1-3H3
InChIKeyNMWKXTVRWVZUGE-UHFFFAOYSA-N
XLogP3.42
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.42
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-methoxyphenyl)-1,3-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3528661
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-(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-(2,5-dimethoxyphenyl)-3-methyl-1-(4-methylphenyl)-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 651315
6-Amino-3,4-bis(4-methoxyphenyl)-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 89647164
6-Amino-3-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 89647451
6-Amino-4-(4-fluorophenyl)-3-(4-methoxyphenyl)-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 89647460
6-Amino-3-(4-methoxyphenyl)-1,4-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 89649860

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 648301) is 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c1OC.
What is the InChIKey of 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is NMWKXTVRWVZUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-13-18-19(15-10-7-11-17(27-2)20(15)28-3)16(12-23)21(24)29-22(18)26(25-13)14-8-5-4-6-9-14/h4-11,19H,24H2,1-3H3.
What are the key properties of 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2,3-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 648301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).