2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide

C18H14BrCl2N3O2 — CID 46632512

IUPAC2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H14BrCl2N3O2/c1-26-13-4-5-15(19)14(9-13)18(25)23-17-6-7-22-24(17)10-11-2-3-12(20)8-16(11)21/h2-9H,10H2,1H3,(H,23,25)
InChIKeyVCALHESYQDRDOD-UHFFFAOYSA-N
MW455.14 g/mol
LogP5.26
Rot. Bonds5

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

2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide (PubChem CID 46632512) has the molecular formula C18H14BrCl2N3O2 and a molecular weight of 455.14 g/mol. Its IUPAC name is 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide
PubChem CID46632512
Molecular FormulaC18H14BrCl2N3O2
Molecular Weight455.14 g/mol
Exact Mass452.96
IUPAC Name2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C18H14BrCl2N3O2/c1-26-13-4-5-15(19)14(9-13)18(25)23-17-6-7-22-24(17)10-11-2-3-12(20)8-16(11)21/h2-9H,10H2,1H3,(H,23,25)
InChIKeyVCALHESYQDRDOD-UHFFFAOYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.14
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-benzylpyrazol-3-yl)-2-bromo-5-methoxybenzamide
CID 9116244
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,4,5-trimethoxybenzamide
CID 55435526
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
CID 55435501
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 47020457
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 16567964
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methyl-5-methylsulfonylbenzamide
CID 16568046
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(methylamino)butanamide
CID 119695467
2-bromo-N-(2,5-dichlorophenyl)-5-methoxybenzamide
CID 7899907
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazine-2-carboxamide
CID 16567956
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16601749
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-fluorobenzamide
CID 55435457
(E)-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 18267641

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide?
The IUPAC name of 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide (CID 46632512) is 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide.
What is the SMILES notation for 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide?
The canonical SMILES for 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide is COc1ccc(Br)c(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide?
The InChIKey is VCALHESYQDRDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrCl2N3O2/c1-26-13-4-5-15(19)14(9-13)18(25)23-17-6-7-22-24(17)10-11-2-3-12(20)8-16(11)21/h2-9H,10H2,1H3,(H,23,25).
What are the key properties of 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide?
2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide has a molecular weight of 455.14 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-5-methoxybenzamide is sourced from PubChem (CID 46632512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).