N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide

C21H22BrN3O4 — CID 19394725

IUPACN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nn(Cc3ccc(C)cc3)cc2Br)c(OC)c1OC
InChIInChI=1S/C21H22BrN3O4/c1-13-5-7-14(8-6-13)11-25-12-16(22)20(24-25)23-21(26)15-9-10-17(27-2)19(29-4)18(15)28-3/h5-10,12H,11H2,1-4H3,(H,23,24,26)
InChIKeyLBUUGWGAGIFYJL-UHFFFAOYSA-N
MW460.33 g/mol
LogP4.28
Rot. Bonds7

About N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide (PubChem CID 19394725) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
PubChem CID19394725
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC NameN-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nn(Cc3ccc(C)cc3)cc2Br)c(OC)c1OC
InChIInChI=1S/C21H22BrN3O4/c1-13-5-7-14(8-6-13)11-25-12-16(22)20(24-25)23-21(26)15-9-10-17(27-2)19(29-4)18(15)28-3/h5-10,12H,11H2,1-4H3,(H,23,24,26)
InChIKeyLBUUGWGAGIFYJL-UHFFFAOYSA-N
XLogP4.28
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19394721
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19284379
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-methoxybenzamide
CID 19394532
4,5-dibromo-N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19394637
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(3,4-diethoxyphenyl)acetamide
CID 19394586
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 19394776
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2-(2,4-dichlorophenoxy)acetamide
CID 35274735
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
2-bromo-N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19284205
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 19347160

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide (CID 19394725) is N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)Nc2nn(Cc3ccc(C)cc3)cc2Br)c(OC)c1OC.
What is the InChIKey of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide?
The InChIKey is LBUUGWGAGIFYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-13-5-7-14(8-6-13)11-25-12-16(22)20(24-25)23-21(26)15-9-10-17(27-2)19(29-4)18(15)28-3/h5-10,12H,11H2,1-4H3,(H,23,24,26).
What are the key properties of N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide?
N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide has a molecular weight of 460.33 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 19394725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).