4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide

C16H12ClFN4OS — CID 171130855

IUPAC4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(F)s1)c1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C16H12ClFN4OS/c17-13-7-20-22(10-13)9-11-1-3-12(4-2-11)16(23)21-19-8-14-5-6-15(18)24-14/h1-8,10H,9H2,(H,21,23)
InChIKeyOFRAIIWUOMPPJO-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.55
Rot. Bonds5

About 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide

4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide (PubChem CID 171130855) has the molecular formula C16H12ClFN4OS and a molecular weight of 362.82 g/mol. Its IUPAC name is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide
PubChem CID171130855
Molecular FormulaC16H12ClFN4OS
Molecular Weight362.82 g/mol
Exact Mass362.04
IUPAC Name4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide
SMILESO=C(NN=Cc1ccc(F)s1)c1ccc(Cn2cc(Cl)cn2)cc1
InChIInChI=1S/C16H12ClFN4OS/c17-13-7-20-22(10-13)9-11-1-3-12(4-2-11)16(23)21-19-8-14-5-6-15(18)24-14/h1-8,10H,9H2,(H,21,23)
InChIKeyOFRAIIWUOMPPJO-UHFFFAOYSA-N
XLogP3.55
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.55
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

4-[(4-chloropyrazol-1-yl)methyl]-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124849210
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
(2S)-2-(4-chloropyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 124845774
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 1020955
N-[(5-fluorothiophen-2-yl)methylideneamino]-2-(4-methylpyrazol-1-yl)acetamide
CID 171130709
4-[(4-chloropyrazol-1-yl)methyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 35323043
4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541
4-[(4-chloropyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323173
N-[(Z)-(1-benzylpyrazol-4-yl)methylideneamino]-4-methoxybenzamide
CID 8979934
4-bromo-1-ethyl-N-[(E)-(5-fluorothiophen-2-yl)methylideneamino]pyrazole-3-carboxamide
CID 119055756
(2S)-2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 124854862
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 19490702

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide (CID 171130855) is 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide is O=C(NN=Cc1ccc(F)s1)c1ccc(Cn2cc(Cl)cn2)cc1.
What is the InChIKey of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide?
The InChIKey is OFRAIIWUOMPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4OS/c17-13-7-20-22(10-13)9-11-1-3-12(4-2-11)16(23)21-19-8-14-5-6-15(18)24-14/h1-8,10H,9H2,(H,21,23).
What are the key properties of 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide?
4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 362.82 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrazol-1-yl)methyl]-N-[(5-fluorothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 171130855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).