N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide

C17H15ClN4OS — CID 6893134

IUPACN-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-11-5-7-13(8-6-11)22-16(18)14(12(2)21-22)10-19-20-17(23)15-4-3-9-24-15/h3-10H,1-2H3,(H,20,23)/b19-10+
InChIKeyLAUNNSAPDPORKR-VXLYETTFSA-N
MW358.85 g/mol
LogP3.97
Rot. Bonds4

About N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 6893134) has the molecular formula C17H15ClN4OS and a molecular weight of 358.85 g/mol. Its IUPAC name is N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID6893134
Molecular FormulaC17H15ClN4OS
Molecular Weight358.85 g/mol
Exact Mass358.07
IUPAC NameN-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1
InChIInChI=1S/C17H15ClN4OS/c1-11-5-7-13(8-6-11)22-16(18)14(12(2)21-22)10-19-20-17(23)15-4-3-9-24-15/h3-10H,1-2H3,(H,20,23)/b19-10+
InChIKeyLAUNNSAPDPORKR-VXLYETTFSA-N
XLogP3.97
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(5-Chloro-2-thienyl)-N'-((E)-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-YL)methylidene)-1H-pyrazole-5-carbohydrazide
CID 6869553
N'-{[2,5-dimethyl-1-(3-methylphenyl)-1H-pyrrol-3-yl]methylene}-2-thiophenecarbohydrazide
CID 5347417
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6892947
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6903023
N'-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-2-thiophenecarbohydrazide
CID 9564737
N-[(Z)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 164627688
N'-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methylene]-2-thiophenecarbohydrazide
CID 9583897
N'-((3,5-Dimethyl-1-phenyl-1H-pyrazol-4-YL)methylene)-2-thiophenecarbohydrazide
CID 6880016
4-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)benzamide
CID 2122224
5-chloro-3-methyl-1-phenyl-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 4882045
PubChem SID: 22405111
CID 6001017
N-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6893195

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide (CID 6893134) is N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is Cc1ccc(-n2nc(C)c(/C=N/NC(=O)c3cccs3)c2Cl)cc1.
What is the InChIKey of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is LAUNNSAPDPORKR-VXLYETTFSA-N. The full InChI is InChI=1S/C17H15ClN4OS/c1-11-5-7-13(8-6-11)22-16(18)14(12(2)21-22)10-19-20-17(23)15-4-3-9-24-15/h3-10H,1-2H3,(H,20,23)/b19-10+.
What are the key properties of N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 358.85 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6893134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).