2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

C17H12Cl3N3O2 — CID 112821059

IUPAC2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C17H12Cl3N3O2/c18-12-6-13(19)16(24)14(15(12)20)17(25)21-7-10-8-22-23(9-10)11-4-2-1-3-5-11/h1-6,8-9,24H,7H2,(H,21,25)
InChIKeyHLLXERYDGWTCCZ-UHFFFAOYSA-N
MW396.66 g/mol
LogP4.47
Rot. Bonds4

About 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide

2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 112821059) has the molecular formula C17H12Cl3N3O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
PubChem CID112821059
Molecular FormulaC17H12Cl3N3O2
Molecular Weight396.66 g/mol
Exact Mass395.00
IUPAC Name2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESO=C(NCc1cnn(-c2ccccc2)c1)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C17H12Cl3N3O2/c18-12-6-13(19)16(24)14(15(12)20)17(25)21-7-10-8-22-23(9-10)11-4-2-1-3-5-11/h1-6,8-9,24H,7H2,(H,21,25)
InChIKeyHLLXERYDGWTCCZ-UHFFFAOYSA-N
XLogP4.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 112813676
5-bromo-2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 134036052
2,5-dichloro-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 42044485
2-chloro-N-[(1-phenylpyrazol-4-yl)methyl]furan-3-carboxamide
CID 106685695
2-N,6-N-bis[(1-phenylpyrazol-4-yl)methyl]pyridine-2,6-dicarboxamide
CID 39058604
2-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]triazole-4-carboxamide
CID 134036061
2,3-dichloro-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]benzamide
CID 86968465
3-amino-N-[(1-phenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 64523664
2-chloro-5-(diethylsulfamoyl)-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 17483208
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 86968285
N-[(1-phenylpyrazol-4-yl)methyl]-4-pyrazol-1-ylbenzamide
CID 17483211
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 86968538

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (CID 112821059) is 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is O=C(NCc1cnn(-c2ccccc2)c1)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is HLLXERYDGWTCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3N3O2/c18-12-6-13(19)16(24)14(15(12)20)17(25)21-7-10-8-22-23(9-10)11-4-2-1-3-5-11/h1-6,8-9,24H,7H2,(H,21,25).
What are the key properties of 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 396.66 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-hydroxy-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 112821059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).