N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide

C16H12ClFN4OS — CID 6892947

IUPACN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIInChI=1S/C16H12ClFN4OS/c1-10-13(9-19-20-16(23)14-3-2-8-24-14)15(17)22(21-10)12-6-4-11(18)5-7-12/h2-9H,1H3,(H,20,23)/b19-9+
InChIKeyGUSHJJVGBUVCGT-DJKKODMXSA-N
MW362.82 g/mol
LogP3.80
Rot. Bonds4

About N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide

N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide (PubChem CID 6892947) has the molecular formula C16H12ClFN4OS and a molecular weight of 362.82 g/mol. Its IUPAC name is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
PubChem CID6892947
Molecular FormulaC16H12ClFN4OS
Molecular Weight362.82 g/mol
Exact Mass362.04
IUPAC NameN-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1
InChIInChI=1S/C16H12ClFN4OS/c1-10-13(9-19-20-16(23)14-3-2-8-24-14)15(17)22(21-10)12-6-4-11(18)5-7-12/h2-9H,1H3,(H,20,23)/b19-9+
InChIKeyGUSHJJVGBUVCGT-DJKKODMXSA-N
XLogP3.80
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.80
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-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]thiophene-2-carboxamide
CID 6893134
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6903023
2-fluoro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6904822
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
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
4-chloro-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6904559
4-chloro-N-[(E)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide
CID 9584340
[4-[(2-Chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-thiophen-2-ylmethanone
CID 2804842

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide (CID 6892947) is N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=O)c1cccs1.
What is the InChIKey of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
The InChIKey is GUSHJJVGBUVCGT-DJKKODMXSA-N. The full InChI is InChI=1S/C16H12ClFN4OS/c1-10-13(9-19-20-16(23)14-3-2-8-24-14)15(17)22(21-10)12-6-4-11(18)5-7-12/h2-9H,1H3,(H,20,23)/b19-9+.
What are the key properties of N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide?
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide has a molecular weight of 362.82 g/mol, XLogP of 3.80, 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-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]thiophene-2-carboxamide is sourced from PubChem (CID 6892947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).