N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide

C24H19BrClN3O3 — CID 19408700

IUPACN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
SMILESO=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cccc(COc2cccc(Cl)c2)c1
InChIInChI=1S/C24H19BrClN3O3/c25-19-7-9-22(10-8-19)32-16-29-14-21(13-27-29)28-24(30)18-4-1-3-17(11-18)15-31-23-6-2-5-20(26)12-23/h1-14H,15-16H2,(H,28,30)
InChIKeyGNILCMACYKXWOD-UHFFFAOYSA-N
MW512.79 g/mol
LogP6.17
Rot. Bonds8

About N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide

N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide (PubChem CID 19408700) has the molecular formula C24H19BrClN3O3 and a molecular weight of 512.79 g/mol. Its IUPAC name is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
PubChem CID19408700
Molecular FormulaC24H19BrClN3O3
Molecular Weight512.79 g/mol
Exact Mass511.03
IUPAC NameN-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide
SMILESO=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cccc(COc2cccc(Cl)c2)c1
InChIInChI=1S/C24H19BrClN3O3/c25-19-7-9-22(10-8-19)32-16-29-14-21(13-27-29)28-24(30)18-4-1-3-17(11-18)15-31-23-6-2-5-20(26)12-23/h1-14H,15-16H2,(H,28,30)
InChIKeyGNILCMACYKXWOD-UHFFFAOYSA-N
XLogP6.17
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-tert-butylphenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408634
3-[(4-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338210
3-[(4-bromophenoxy)methyl]-N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]benzamide
CID 19403863
4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408613
3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]benzamide
CID 19408561
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602
3-[(3-chlorophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346774
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]benzamide
CID 19408812
3-[(4-bromophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]benzamide
CID 4773923
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408820
3-[(2-chlorophenoxy)methyl]-N-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]benzamide
CID 19404861
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-4-[(2,6-dimethylphenoxy)methyl]benzamide
CID 19408605

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide?
The IUPAC name of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide (CID 19408700) is N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide.
What is the SMILES notation for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide?
The canonical SMILES for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide is O=C(Nc1cnn(COc2ccc(Br)cc2)c1)c1cccc(COc2cccc(Cl)c2)c1.
What is the InChIKey of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide?
The InChIKey is GNILCMACYKXWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN3O3/c25-19-7-9-22(10-8-19)32-16-29-14-21(13-27-29)28-24(30)18-4-1-3-17(11-18)15-31-23-6-2-5-20(26)12-23/h1-14H,15-16H2,(H,28,30).
What are the key properties of N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide?
N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide has a molecular weight of 512.79 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-[(3-chlorophenoxy)methyl]benzamide is sourced from PubChem (CID 19408700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).