5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

C15H9Cl3N4OS — CID 90486491

IUPAC5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C15H9Cl3N4OS/c16-9-2-1-8(10(17)5-9)7-19-22-15(23)12-6-11(20-21-12)13-3-4-14(18)24-13/h1-7H,(H,20,21)(H,22,23)/b19-7+
InChIKeyWXPMIOKPZKKODY-FBCYGCLPSA-N
MW399.69 g/mol
LogP4.86
Rot. Bonds4

About 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide

5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 90486491) has the molecular formula C15H9Cl3N4OS and a molecular weight of 399.69 g/mol. Its IUPAC name is 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID90486491
Molecular FormulaC15H9Cl3N4OS
Molecular Weight399.69 g/mol
Exact Mass397.96
IUPAC Name5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)s2)[nH]n1
InChIInChI=1S/C15H9Cl3N4OS/c16-9-2-1-8(10(17)5-9)7-19-22-15(23)12-6-11(20-21-12)13-3-4-14(18)24-13/h1-7H,(H,20,21)(H,22,23)/b19-7+
InChIKeyWXPMIOKPZKKODY-FBCYGCLPSA-N
XLogP4.86
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.69
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 6869541
5-(5-chlorothiophen-2-yl)-N-[(E)-furan-2-ylmethylideneamino]-1H-pyrazole-3-carboxamide
CID 6866999
5-(5-chlorothiophen-2-yl)-N-[(Z)-(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 5445635
5-(5-chlorothiophen-2-yl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 136700629
5-(5-chlorothiophen-2-yl)-N-[(3-methoxyphenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 1128619
5-(5-chlorothiophen-2-yl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6891681
N-[(E)-(2,4-dichlorophenyl)methylideneamino]pyridine-2-carboxamide
CID 139068920
1-N,4-N-bis[(E)-(2,4-dichlorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 6894297
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
2-chloro-N-[(E)-(2,4-dichlorophenyl)methylideneamino]benzamide
CID 5332948
3-amino-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-1,2,4-triazole-5-carboxamide
CID 6865637
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxamide
CID 136791795

Frequently Asked Questions

What is the IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 90486491) is 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cc(-c2ccc(Cl)s2)[nH]n1.
What is the InChIKey of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is WXPMIOKPZKKODY-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H9Cl3N4OS/c16-9-2-1-8(10(17)5-9)7-19-22-15(23)12-6-11(20-21-12)13-3-4-14(18)24-13/h1-7H,(H,20,21)(H,22,23)/b19-7+.
What are the key properties of 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 399.69 g/mol, XLogP of 4.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chlorothiophen-2-yl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90486491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).