2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline

C20H13Cl3N4S — CID 4555305

IUPAC2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
SMILESClc1cc(Cl)c(NN=Cc2cn(-c3ccccc3)nc2-c2cccs2)c(Cl)c1
InChIInChI=1S/C20H13Cl3N4S/c21-14-9-16(22)20(17(23)10-14)25-24-11-13-12-27(15-5-2-1-3-6-15)26-19(13)18-7-4-8-28-18/h1-12,25H
InChIKeyVSEBRXJVBMJVDM-UHFFFAOYSA-N
MW447.78 g/mol
LogP7.01
Rot. Bonds5

About 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline

2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline (PubChem CID 4555305) has the molecular formula C20H13Cl3N4S and a molecular weight of 447.78 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
PubChem CID4555305
Molecular FormulaC20H13Cl3N4S
Molecular Weight447.78 g/mol
Exact Mass445.99
IUPAC Name2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline
SMILESClc1cc(Cl)c(NN=Cc2cn(-c3ccccc3)nc2-c2cccs2)c(Cl)c1
InChIInChI=1S/C20H13Cl3N4S/c21-14-9-16(22)20(17(23)10-14)25-24-11-13-12-27(15-5-2-1-3-6-15)26-19(13)18-7-4-8-28-18/h1-12,25H
InChIKeyVSEBRXJVBMJVDM-UHFFFAOYSA-N
XLogP7.01
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.78
LogP ≤ 57.01
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

2,4-dichloro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 126372269
1-phenyl-3-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]urea
CID 56727062
3-[(2Z)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzoate
CID 7417340
4-bromo-2,6-dichloro-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 71844798
2,6-dichloro-N-[(E)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 75362969
2-bromo-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 5151763
4-fluoro-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 6180975
5-[2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 71952798
3-phenyl-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]propanamide
CID 1283174
2-amino-N-[(E)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]benzamide
CID 21370941
N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]furan-2-carboxamide
CID 1285189
1-(2-methoxyphenyl)-N-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]methanamine
CID 29147920

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline?
The IUPAC name of 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline (CID 4555305) is 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline is Clc1cc(Cl)c(NN=Cc2cn(-c3ccccc3)nc2-c2cccs2)c(Cl)c1.
What is the InChIKey of 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline?
The InChIKey is VSEBRXJVBMJVDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4S/c21-14-9-16(22)20(17(23)10-14)25-24-11-13-12-27(15-5-2-1-3-6-15)26-19(13)18-7-4-8-28-18/h1-12,25H.
What are the key properties of 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline?
2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline has a molecular weight of 447.78 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]aniline is sourced from PubChem (CID 4555305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).