4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide

C21H22BrN3O3 — CID 53206436

IUPAC4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide
SMILESCCOc1ccc(-c2c(NC(=O)c3ccc(Br)cc3)n[nH]c2C)cc1OCC
InChIInChI=1S/C21H22BrN3O3/c1-4-27-17-11-8-15(12-18(17)28-5-2)19-13(3)24-25-20(19)23-21(26)14-6-9-16(22)10-7-14/h6-12H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyYJTFAACRNRLDOH-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.20
Rot. Bonds7

About 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide

4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide (PubChem CID 53206436) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide
PubChem CID53206436
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide
SMILESCCOc1ccc(-c2c(NC(=O)c3ccc(Br)cc3)n[nH]c2C)cc1OCC
InChIInChI=1S/C21H22BrN3O3/c1-4-27-17-11-8-15(12-18(17)28-5-2)19-13(3)24-25-20(19)23-21(26)14-6-9-16(22)10-7-14/h6-12H,4-5H2,1-3H3,(H2,23,24,25,26)
InChIKeyYJTFAACRNRLDOH-UHFFFAOYSA-N
XLogP5.20
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(2-ethoxy-5-methylphenyl)benzamide
CID 868412
3,4-diethoxy-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 78928120
N-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-4-ethoxybenzamide
CID 17014685
ethyl 3-[(4-bromobenzoyl)amino]-5-phenyl-1H-pyrazole-4-carboxylate
CID 66557736
ethyl 5-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2H-triazole-4-carboxylate
CID 169400742
4-bromo-N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]benzamide
CID 2450618
4-bromo-N-(4-ethoxy-2-methylphenyl)benzamide
CID 47267913
N-[4-[(4-bromobenzoyl)amino]phenyl]-4-ethoxybenzamide
CID 23876301
3,4-diethoxy-N-[4-(6-ethoxypyridazin-3-yl)phenyl]benzamide
CID 7596485
N-[5-(3,4-diethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975865
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-triethoxybenzamide
CID 19211561
N-[4-(4-ethoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-methylbenzamide
CID 17014054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide (CID 53206436) is 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide is CCOc1ccc(-c2c(NC(=O)c3ccc(Br)cc3)n[nH]c2C)cc1OCC.
What is the InChIKey of 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide?
The InChIKey is YJTFAACRNRLDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-4-27-17-11-8-15(12-18(17)28-5-2)19-13(3)24-25-20(19)23-21(26)14-6-9-16(22)10-7-14/h6-12H,4-5H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide?
4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide has a molecular weight of 444.33 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(3,4-diethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 53206436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).