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

C16H13N5O — CID 118648132

IUPAC6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(C#N)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13N5O/c1-9-13-14(11-5-3-10(7-17)4-6-11)12(8-18)15(19)22-16(13)21(2)20-9/h3-6,14H,19H2,1-2H3
InChIKeyVGLXRXMMUCHJJJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP1.82
Rot. Bonds1

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

6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (PubChem CID 118648132) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.

Molecular Properties

Compound Name6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
PubChem CID118648132
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
SMILESCc1nn(C)c2c1C(c1ccc(C#N)cc1)C(C#N)=C(N)O2
InChIInChI=1S/C16H13N5O/c1-9-13-14(11-5-3-10(7-17)4-6-11)12(8-18)15(19)22-16(13)21(2)20-9/h3-6,14H,19H2,1-2H3
InChIKeyVGLXRXMMUCHJJJ-UHFFFAOYSA-N
XLogP1.82
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 51.82
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-3-methyl-4-(4-methylphenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 651013
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-(2-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600140
6-Amino-3-methyl-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600131
6-Amino-1-methyl-3-propyl-4-(4-pyridinyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 660117
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
6-Amino-4-(4-fluorophenyl)-3-methyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 600141
6-Amino-4-phenyl-3-propyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 608925
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)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The IUPAC name of 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile (CID 118648132) is 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile.
What is the SMILES notation for 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The canonical SMILES for 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is Cc1nn(C)c2c1C(c1ccc(C#N)cc1)C(C#N)=C(N)O2.
What is the InChIKey of 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
The InChIKey is VGLXRXMMUCHJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-9-13-14(11-5-3-10(7-17)4-6-11)12(8-18)15(19)22-16(13)21(2)20-9/h3-6,14H,19H2,1-2H3.
What are the key properties of 6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile?
6-amino-4-(4-cyanophenyl)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 1.82, 1 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)-1,3-dimethyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile is sourced from PubChem (CID 118648132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).