2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile

C21H14N6O3S — CID 2265342

IUPAC2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
SMILESCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C21H14N6O3S/c1-12-18(19(14(10-22)11-23)13-5-4-6-15(9-13)27(29)30)20(28)26(25-12)21-24-16-7-2-3-8-17(16)31-21/h2-9,14,19,25H,1H3/t19-/m0/s1
InChIKeyGZJMBZYYIAHSHY-IBGZPJMESA-N
MW430.45 g/mol
LogP3.79
Rot. Bonds5

About 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile

2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile (PubChem CID 2265342) has the molecular formula C21H14N6O3S and a molecular weight of 430.45 g/mol. Its IUPAC name is 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
PubChem CID2265342
Molecular FormulaC21H14N6O3S
Molecular Weight430.45 g/mol
Exact Mass430.08
IUPAC Name2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
SMILESCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C21H14N6O3S/c1-12-18(19(14(10-22)11-23)13-5-4-6-15(9-13)27(29)30)20(28)26(25-12)21-24-16-7-2-3-8-17(16)31-21/h2-9,14,19,25H,1H3/t19-/m0/s1
InChIKeyGZJMBZYYIAHSHY-IBGZPJMESA-N
XLogP3.79
TPSA141.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 3738189
2-(1,3-benzothiazol-2-yl)-4-[[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 3130488
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
2-[4-(3-nitrophenyl)piperazin-1-yl]-1,3-benzothiazole
CID 71891864
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19578633
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727528
2-(1,3-benzothiazol-2-yl)-3-methyl-1H-1,2,4-triazol-5-one
CID 115371955
2-(1,3-benzothiazol-2-yl)-4-[N-(2,3-dihydro-1H-inden-2-yl)-C-ethylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135747449
(2S)-3-acetyl-1-(1,3-benzothiazol-2-yl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 7478389
2-(1,3-benzothiazol-2-yl)-5-methyl-4-[C-methyl-N-(2-methylpropyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135644459
(4R)-5-methyl-4-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]-2-phenyl-4H-pyrazol-3-one
CID 1418413

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
The IUPAC name of 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile (CID 2265342) is 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile is Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)C#N.
What is the InChIKey of 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
The InChIKey is GZJMBZYYIAHSHY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H14N6O3S/c1-12-18(19(14(10-22)11-23)13-5-4-6-15(9-13)27(29)30)20(28)26(25-12)21-24-16-7-2-3-8-17(16)31-21/h2-9,14,19,25H,1H3/t19-/m0/s1.
What are the key properties of 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile?
2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile has a molecular weight of 430.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile is sourced from PubChem (CID 2265342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).