4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide

C17H12ClF3N4OS — CID 2821080

IUPAC4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide
SMILESCn1nc(-c2ccc(C=NNC(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4OS/c1-25-15(17(19,20)21)8-13(24-25)14-7-6-12(27-14)9-22-23-16(26)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,23,26)
InChIKeyYRCMSQOIKAEGSH-UHFFFAOYSA-N
MW412.82 g/mol
LogP4.58
Rot. Bonds4

About 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide

4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide (PubChem CID 2821080) has the molecular formula C17H12ClF3N4OS and a molecular weight of 412.82 g/mol. Its IUPAC name is 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide
PubChem CID2821080
Molecular FormulaC17H12ClF3N4OS
Molecular Weight412.82 g/mol
Exact Mass412.04
IUPAC Name4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide
SMILESCn1nc(-c2ccc(C=NNC(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F
InChIInChI=1S/C17H12ClF3N4OS/c1-25-15(17(19,20)21)8-13(24-25)14-7-6-12(27-14)9-22-23-16(26)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,23,26)
InChIKeyYRCMSQOIKAEGSH-UHFFFAOYSA-N
XLogP4.58
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 54.58
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'}

Analyze 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5416541
5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carbaldehyde
CID 2775667
(4-fluorophenyl)-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methanone
CID 58955847
4-tert-butyl-N-[(5-chlorothiophen-2-yl)methylideneamino]benzamide
CID 3529233
4-chloro-N-[[3-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 5134541
4-chloro-N-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]benzamide
CID 9060165
4-chloro-N-[(E)-[4-(trifluoromethyl)-2-pyridinyl]methylideneamino]benzamide
CID 118855339
4-fluoro-N-[(Z)-(5-thiophen-2-ylthiophen-2-yl)methylideneamino]benzamide
CID 40573089
4-fluoro-N-[(Z)-(5-fluorothiophen-2-yl)methylideneamino]benzamide
CID 124854267
N-[(3,5-dimethylphenyl)methyl]-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxamide
CID 23627332
4-methyl-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5418148
3-chloro-4-methyl-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 126058288

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide?
The IUPAC name of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide (CID 2821080) is 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide is Cn1nc(-c2ccc(C=NNC(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide?
The InChIKey is YRCMSQOIKAEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4OS/c1-25-15(17(19,20)21)8-13(24-25)14-7-6-12(27-14)9-22-23-16(26)10-2-4-11(18)5-3-10/h2-9H,1H3,(H,23,26).
What are the key properties of 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide?
4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide has a molecular weight of 412.82 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 2821080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).