N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide

C20H20Cl2N6O3S — CID 137161805

IUPACN-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1ccc(C(=O)NN(C)C)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C20H20Cl2N6O3S/c1-10(23-24-18(29)15-7-8-16(32-15)19(30)26-27(3)4)17-11(2)25-28(20(17)31)12-5-6-13(21)14(22)9-12/h5-9,25H,1-4H3,(H,24,29)(H,26,30)/b23-10-
InChIKeyHBROUCQOJWYWGJ-RMORIDSASA-N
MW495.39 g/mol
LogP3.20
Rot. Bonds6

About N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide

N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide (PubChem CID 137161805) has the molecular formula C20H20Cl2N6O3S and a molecular weight of 495.39 g/mol. Its IUPAC name is N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
PubChem CID137161805
Molecular FormulaC20H20Cl2N6O3S
Molecular Weight495.39 g/mol
Exact Mass494.07
IUPAC NameN-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide
SMILESC/C(=N/NC(=O)c1ccc(C(=O)NN(C)C)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O
InChIInChI=1S/C20H20Cl2N6O3S/c1-10(23-24-18(29)15-7-8-16(32-15)19(30)26-27(3)4)17-11(2)25-28(20(17)31)12-5-6-13(21)14(22)9-12/h5-9,25H,1-4H3,(H,24,29)(H,26,30)/b23-10-
InChIKeyHBROUCQOJWYWGJ-RMORIDSASA-N
XLogP3.20
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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-[(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
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
N-[1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3-hydroxybenzamide
CID 136610246
2-N-[1-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-N-propylthiophene-2,5-dicarboxamide
CID 173068674
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
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000
2-(3,4-dichlorophenyl)-5-methyl-4-[C-methyl-N-[2-oxo-2-[5-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)thiophen-2-yl]ethyl]carbonimidoyl]-1H-pyrazol-3-one
CID 137104421
N-[1-[2-(4-tert-butylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-3,4-dihydroxybenzamide
CID 136636447
2-hydroxy-N-[1-[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 136601539
3-bromo-N-[(Z)-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylideneamino]benzamide
CID 135648521

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide?
The IUPAC name of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide (CID 137161805) is N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide.
What is the SMILES notation for N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide?
The canonical SMILES for N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide is C/C(=N/NC(=O)c1ccc(C(=O)NN(C)C)s1)c1c(C)[nH]n(-c2ccc(Cl)c(Cl)c2)c1=O.
What is the InChIKey of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide?
The InChIKey is HBROUCQOJWYWGJ-RMORIDSASA-N. The full InChI is InChI=1S/C20H20Cl2N6O3S/c1-10(23-24-18(29)15-7-8-16(32-15)19(30)26-27(3)4)17-11(2)25-28(20(17)31)12-5-6-13(21)14(22)9-12/h5-9,25H,1-4H3,(H,24,29)(H,26,30)/b23-10-.
What are the key properties of N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide?
N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide has a molecular weight of 495.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]-5-(dimethylaminocarbamoyl)thiophene-2-carboxamide is sourced from PubChem (CID 137161805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).