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

C18H14Cl3N3O2 — CID 112813676

IUPAC2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H14Cl3N3O2/c1-23(18(26)15-16(21)13(19)7-14(20)17(15)25)9-11-8-22-24(10-11)12-5-3-2-4-6-12/h2-8,10,25H,9H2,1H3
InChIKeyFAYCXPMNIUYKHI-UHFFFAOYSA-N
MW410.69 g/mol
LogP4.81
Rot. Bonds4

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

2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (PubChem CID 112813676) has the molecular formula C18H14Cl3N3O2 and a molecular weight of 410.69 g/mol. Its IUPAC name is 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
PubChem CID112813676
Molecular FormulaC18H14Cl3N3O2
Molecular Weight410.69 g/mol
Exact Mass409.02
IUPAC Name2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H14Cl3N3O2/c1-23(18(26)15-16(21)13(19)7-14(20)17(15)25)9-11-8-22-24(10-11)12-5-3-2-4-6-12/h2-8,10,25H,9H2,1H3
InChIKeyFAYCXPMNIUYKHI-UHFFFAOYSA-N
XLogP4.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 54.81
H-Bond Donors ≤ 51
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-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 112821059
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
2-chloro-N-methyl-5-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 78820035
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
2-hydroxy-N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 51237804
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
5-chloro-1-[(2-chlorophenyl)methyl]-N,3-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 31645229
1-(2-chlorophenyl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 49320521
3,4-dichloro-N-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]benzamide
CID 8950479
5-chloro-N-methyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrimidine-4-carboxamide
CID 43047378
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide (CID 112813676) is 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
The InChIKey is FAYCXPMNIUYKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O2/c1-23(18(26)15-16(21)13(19)7-14(20)17(15)25)9-11-8-22-24(10-11)12-5-3-2-4-6-12/h2-8,10,25H,9H2,1H3.
What are the key properties of 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide?
2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide has a molecular weight of 410.69 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 112813676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).