N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide

C24H18Br2FN3O2 — CID 19287458

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C24H18Br2FN3O2/c25-19-6-2-4-8-22(19)32-15-16-9-11-17(12-10-16)24(31)28-23-20(26)14-30(29-23)13-18-5-1-3-7-21(18)27/h1-12,14H,13,15H2,(H,28,29,31)
InChIKeyYHZRFDATVYLEHA-UHFFFAOYSA-N
MW559.23 g/mol
LogP6.43
Rot. Bonds7

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide (PubChem CID 19287458) has the molecular formula C24H18Br2FN3O2 and a molecular weight of 559.23 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
PubChem CID19287458
Molecular FormulaC24H18Br2FN3O2
Molecular Weight559.23 g/mol
Exact Mass556.97
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(COc2ccccc2Br)cc1
InChIInChI=1S/C24H18Br2FN3O2/c25-19-6-2-4-8-22(19)32-15-16-9-11-17(12-10-16)24(31)28-23-20(26)14-30(29-23)13-18-5-1-3-7-21(18)27/h1-12,14H,13,15H2,(H,28,29,31)
InChIKeyYHZRFDATVYLEHA-UHFFFAOYSA-N
XLogP6.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.23
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19287718
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(4-bromophenoxy)methyl]benzamide
CID 19287484
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dichlorophenoxy)methyl]benzamide
CID 19287286
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19287488
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(2-bromophenoxy)methyl]benzamide
CID 19345085
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 166391428
N-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,3-dichlorophenoxy)methyl]benzamide
CID 19409427
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345139
4-[(2-bromophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19397626

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide (CID 19287458) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc(COc2ccccc2Br)cc1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide?
The InChIKey is YHZRFDATVYLEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2FN3O2/c25-19-6-2-4-8-22(19)32-15-16-9-11-17(12-10-16)24(31)28-23-20(26)14-30(29-23)13-18-5-1-3-7-21(18)27/h1-12,14H,13,15H2,(H,28,29,31).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide has a molecular weight of 559.23 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide is sourced from PubChem (CID 19287458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).