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

C21H18N4O — CID 3123533

IUPAC6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H18N4O/c1-13-8-6-7-11-16(13)19-17(12-22)20(23)26-21-18(19)14(2)24-25(21)15-9-4-3-5-10-15/h3-11,19H,23H2,1-2H3
InChIKeyFSWTZHXFPXWQOE-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.71
Rot. Bonds2

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

6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 3123533) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID3123533
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H18N4O/c1-13-8-6-7-11-16(13)19-17(12-22)20(23)26-21-18(19)14(2)24-25(21)15-9-4-3-5-10-15/h3-11,19H,23H2,1-2H3
InChIKeyFSWTZHXFPXWQOE-UHFFFAOYSA-N
XLogP3.71
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.71
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-(2-iodophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 21177783
(4R)-6-amino-4-(2-bromophenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1114946
6-amino-3-methyl-4-naphthalen-1-yl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2839102
6-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 19334674
(4R)-6-amino-3-methyl-1-phenyl-4-pyridin-2-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 679346
6-amino-3-methyl-1-phenyl-4-quinolin-4-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 3154849
(4S)-6-amino-4-(2,5-dimethoxyphenyl)-3-methyl-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1252596
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-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
6-amino-3-methyl-1-phenyl-4-pyridin-1-ium-3-yl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 4739438
6-amino-1-(3-chlorophenyl)-4-(2-fluorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 2910963

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 3123533) is 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1ccccc1C1C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is FSWTZHXFPXWQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-13-8-6-7-11-16(13)19-17(12-22)20(23)26-21-18(19)14(2)24-25(21)15-9-4-3-5-10-15/h3-11,19H,23H2,1-2H3.
What are the key properties of 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-4-(2-methylphenyl)-1-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 3123533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).