2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide

C17H10Cl3F2N3O — CID 55435501

IUPAC2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H10Cl3F2N3O/c18-10-2-1-9(12(19)5-10)8-25-16(3-4-23-25)24-17(26)11-6-14(21)15(22)7-13(11)20/h1-7H,8H2,(H,24,26)
InChIKeyUALAKYBXEMYGBQ-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.42
Rot. Bonds4

About 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide

2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide (PubChem CID 55435501) has the molecular formula C17H10Cl3F2N3O and a molecular weight of 416.64 g/mol. Its IUPAC name is 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
PubChem CID55435501
Molecular FormulaC17H10Cl3F2N3O
Molecular Weight416.64 g/mol
Exact Mass414.99
IUPAC Name2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H10Cl3F2N3O/c18-10-2-1-9(12(19)5-10)8-25-16(3-4-23-25)24-17(26)11-6-14(21)15(22)7-13(11)20/h1-7H,8H2,(H,24,26)
InChIKeyUALAKYBXEMYGBQ-UHFFFAOYSA-N
XLogP5.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
CID 55435457
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,4,5-trimethoxybenzamide
CID 55435526
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazine-2-carboxamide
CID 16567956
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methyl-5-methylsulfonylbenzamide
CID 16568046
2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide
CID 46632512
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-phenylsulfanylpyridine-3-carboxamide
CID 16568023
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 47020457
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]oxane-4-carboxamide
CID 51248287
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-piperidin-1-ylsulfonylbenzamide
CID 55435502
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-thiophen-3-ylacetamide
CID 18096280
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(methylamino)butanamide
CID 119695467
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-(oxolan-2-ylmethylsulfanyl)benzamide
CID 55435197

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide?
The IUPAC name of 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide (CID 55435501) is 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide.
What is the SMILES notation for 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide?
The canonical SMILES for 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide is O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide?
The InChIKey is UALAKYBXEMYGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F2N3O/c18-10-2-1-9(12(19)5-10)8-25-16(3-4-23-25)24-17(26)11-6-14(21)15(22)7-13(11)20/h1-7H,8H2,(H,24,26).
What are the key properties of 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide?
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide has a molecular weight of 416.64 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide is sourced from PubChem (CID 55435501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).