4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

C15H12N6O3S — CID 3738189

IUPAC4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1C(c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C15H12N6O3S/c1-8-12(14(22)20(19-8)15(18)25)13(10(6-16)7-17)9-3-2-4-11(5-9)21(23)24/h2-5,10,13,19H,1H3,(H2,18,25)
InChIKeyFLBUJDBAUBWBFH-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.28
Rot. Bonds4

About 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3738189) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3738189
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1C(c1cccc([N+](=O)[O-])c1)C(C#N)C#N
InChIInChI=1S/C15H12N6O3S/c1-8-12(14(22)20(19-8)15(18)25)13(10(6-16)7-17)9-3-2-4-11(5-9)21(23)24/h2-5,10,13,19H,1H3,(H2,18,25)
InChIKeyFLBUJDBAUBWBFH-UHFFFAOYSA-N
XLogP1.28
TPSA154.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(S)-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-(3-nitrophenyl)methyl]propanedinitrile
CID 1424259
4-[1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
CID 3738190
2-[(R)-[2-(1,3-benzothiazol-2-yl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 2265342
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
CID 3743456
2-[(R)-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]-(3-nitrophenyl)methyl]propanedinitrile
CID 98130719
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
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
2-(3-nitrophenyl)-2-piperidin-1-ylethanethioamide
CID 84749908
2-(3-nitrophenyl)-2-piperidin-1-ylacetonitrile
CID 84757733
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
5-nitro-2,3-dihydroindole-1-carbothioamide
CID 59276829

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 3738189) is 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1C(c1cccc([N+](=O)[O-])c1)C(C#N)C#N.
What is the InChIKey of 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is FLBUJDBAUBWBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c1-8-12(14(22)20(19-8)15(18)25)13(10(6-16)7-17)9-3-2-4-11(5-9)21(23)24/h2-5,10,13,19H,1H3,(H2,18,25).
What are the key properties of 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 356.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dicyano-1-(3-nitrophenyl)ethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3738189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).