2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide

C21H23N5O3S — CID 135977545

IUPAC2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N/N=C(\C)c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)s1
InChIInChI=1S/C21H23N5O3S/c1-11-6-7-15(10-12(11)2)26-21(29)18(14(4)25-26)13(3)23-24-20(28)17-9-8-16(30-17)19(27)22-5/h6-10,25H,1-5H3,(H,22,27)(H,24,28)/b23-13+
InChIKeyUICLYSXVVXFDKL-YDZHTSKRSA-N
MW425.51 g/mol
LogP2.67
Rot. Bonds5

About 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide

2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide (PubChem CID 135977545) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide
PubChem CID135977545
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC Name2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide
SMILESCNC(=O)c1ccc(C(=O)N/N=C(\C)c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)s1
InChIInChI=1S/C21H23N5O3S/c1-11-6-7-15(10-12(11)2)26-21(29)18(14(4)25-26)13(3)23-24-20(28)17-9-8-16(30-17)19(27)22-5/h6-10,25H,1-5H3,(H,22,27)(H,24,28)/b23-13+
InChIKeyUICLYSXVVXFDKL-YDZHTSKRSA-N
XLogP2.67
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
CID 173068674
N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
CID 137161805
N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
CID 135977546
N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxamide
CID 137146831
2-N,2-N-diethyl-5-N-[1-[5-methyl-2-(4-methylphenyl)-3-oxo-1H-pyrazol-4-yl]ethylideneamino]thiophene-2,5-dicarboxamide
CID 136611360
2-N-[(E)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-(pyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
CID 135977539
5-[5-[2-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]acetyl]thiophen-2-yl]-5-oxopentanoic acid
CID 137153460
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
CID 136610246
methyl 4-[[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]carbamothioyl-ethylamino]-2-methylbutanoate
CID 173382979
N-[(E)-1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-4-nitrobenzamide
CID 137035235

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide (CID 135977545) is 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide is CNC(=O)c1ccc(C(=O)N/N=C(\C)c2c(C)[nH]n(-c3ccc(C)c(C)c3)c2=O)s1.
What is the InChIKey of 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide?
The InChIKey is UICLYSXVVXFDKL-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-11-6-7-15(10-12(11)2)26-21(29)18(14(4)25-26)13(3)23-24-20(28)17-9-8-16(30-17)19(27)22-5/h6-10,25H,1-5H3,(H,22,27)(H,24,28)/b23-13+.
What are the key properties of 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide?
2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide has a molecular weight of 425.51 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-methylthiophene-2,5-dicarboxamide is sourced from PubChem (CID 135977545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).