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

C21H15N5O — CID 130227114

IUPAC6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(C#N)cc1
InChIInChI=1S/C21H15N5O/c1-26-21-18(19(25-26)15-5-3-2-4-6-15)17(16(12-23)20(24)27-21)14-9-7-13(11-22)8-10-14/h2-10,17H,24H2,1H3
InChIKeyPXYGTFJTAMFKLK-UHFFFAOYSA-N
MW353.39 g/mol
LogP3.18
Rot. Bonds2

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

6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 130227114) has the molecular formula C21H15N5O and a molecular weight of 353.39 g/mol. Its IUPAC name is 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID130227114
Molecular FormulaC21H15N5O
Molecular Weight353.39 g/mol
Exact Mass353.13
IUPAC Name6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(C#N)cc1
InChIInChI=1S/C21H15N5O/c1-26-21-18(19(25-26)15-5-3-2-4-6-15)17(16(12-23)20(24)27-21)14-9-7-13(11-22)8-10-14/h2-10,17H,24H2,1H3
InChIKeyPXYGTFJTAMFKLK-UHFFFAOYSA-N
XLogP3.18
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_B(9)', 'substructure': 'N/A'}

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Related Compounds

6-amino-1,3-dimethyl-4-[4-(trifluoromethyl)phenyl]-1H,4H-pyrano[2,3-c]pyrazole-5-carbonitrile
CID 77845606
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-(4-methoxyphenyl)-1,3-diphenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 3528661
6-Amino-4-(4-chlorophenyl)-1,4-dihydro-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326837
6-Amino-4-(2-fluorophenyl)-3-methyl-1-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2865714
6-Amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2871988
Mls000757075
CID 326813
6-Amino-1,4-dihydro-4-(4-methoxyphenyl)-3-methyl-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 326812
6-Amino-1,4-dihydro-3-methyl-4-(3-nitrophenyl)-1-phenylpyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835010
6-Amino-4-(2-chlorophenyl)-3-methyl-1-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835018
6-Amino-3-methyl-1-phenyl-4-(p-tolyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2835017

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 130227114) is 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cn1nc(-c2ccccc2)c2c1OC(N)=C(C#N)C2c1ccc(C#N)cc1.
What is the InChIKey of 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is PXYGTFJTAMFKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O/c1-26-21-18(19(25-26)15-5-3-2-4-6-15)17(16(12-23)20(24)27-21)14-9-7-13(11-22)8-10-14/h2-10,17H,24H2,1H3.
What are the key properties of 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 353.39 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(4-cyanophenyl)-1-methyl-3-phenyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 130227114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).