3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

C19H14N4O2S — CID 146036378

IUPAC3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIInChI=1S/C19H14N4O2S/c1-26-12-8-6-11(7-9-12)16-15(10-20)17(21)23-19(25)14-5-3-2-4-13(14)18(24)22(16)23/h2-9,16H,21H2,1H3
InChIKeyVMGRKNMNCRTJGI-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.14
Rot. Bonds2

About 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile

3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (PubChem CID 146036378) has the molecular formula C19H14N4O2S and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
PubChem CID146036378
Molecular FormulaC19H14N4O2S
Molecular Weight362.41 g/mol
Exact Mass362.08
IUPAC Name3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc1
InChIInChI=1S/C19H14N4O2S/c1-26-12-8-6-11(7-9-12)16-15(10-20)17(21)23-19(25)14-5-3-2-4-13(14)18(24)22(16)23/h2-9,16H,21H2,1H3
InChIKeyVMGRKNMNCRTJGI-UHFFFAOYSA-N
XLogP2.14
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-5,10-dioxo-1-(1H-pyrazol-5-yl)-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 168655085
3-amino-1-[2-[3-[2-(3-amino-2-cyano-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)phenoxy]propoxy]phenyl]-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 162659217
3-amino-1-butyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 134959251
3-amino-1-(2-chloro-6-methoxyquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile
CID 71519394
4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile
CID 102197951
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
(5S)-7-amino-5-(4-methylsulfanylphenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7909360
(5S)-7-amino-5-(4-methylsulfanylphenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613585
methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564043
6-amino-3-(2-chlorophenyl)-4-(4-methylsulfanylphenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 4088030
methyl (7R)-5-amino-6-cyano-7-(4-methylsulfanylphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 129441081

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The IUPAC name of 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile (CID 146036378) is 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile.
What is the SMILES notation for 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The canonical SMILES for 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is CSc1ccc(C2C(C#N)=C(N)n3c(=O)c4ccccc4c(=O)n32)cc1.
What is the InChIKey of 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
The InChIKey is VMGRKNMNCRTJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O2S/c1-26-12-8-6-11(7-9-12)16-15(10-20)17(21)23-19(25)14-5-3-2-4-13(14)18(24)22(16)23/h2-9,16H,21H2,1H3.
What are the key properties of 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile?
3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile has a molecular weight of 362.41 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methylsulfanylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carbonitrile is sourced from PubChem (CID 146036378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).