3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide

C21H22BrN3O4 — CID 17458410

IUPAC3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC
InChIInChI=1S/C21H22BrN3O4/c1-5-29-17-12-14(11-16(22)19(17)28-4)20(26)23-18-13(2)24(3)25(21(18)27)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H,23,26)
InChIKeyDSCUSANPKWMKFO-UHFFFAOYSA-N
MW460.33 g/mol
LogP3.91
Rot. Bonds6

About 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide

3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide (PubChem CID 17458410) has the molecular formula C21H22BrN3O4 and a molecular weight of 460.33 g/mol. Its IUPAC name is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide
PubChem CID17458410
Molecular FormulaC21H22BrN3O4
Molecular Weight460.33 g/mol
Exact Mass459.08
IUPAC Name3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC
InChIInChI=1S/C21H22BrN3O4/c1-5-29-17-12-14(11-16(22)19(17)28-4)20(26)23-18-13(2)24(3)25(21(18)27)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H,23,26)
InChIKeyDSCUSANPKWMKFO-UHFFFAOYSA-N
XLogP3.91
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4,5-trimethoxybenzamide
CID 981598
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-ethoxy-3-methoxybenzamide
CID 26499954
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-ethoxy-4-propoxybenzamide
CID 26909003
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
4-butoxy-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methoxybenzamide
CID 34237678
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methoxynaphthalene-2-carboxamide
CID 1035119
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 52590663
[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 16522381
3-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 789711
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethylsulfanylpyridine-4-carboxamide
CID 55997551

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide (CID 17458410) is 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OC.
What is the InChIKey of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide?
The InChIKey is DSCUSANPKWMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O4/c1-5-29-17-12-14(11-16(22)19(17)28-4)20(26)23-18-13(2)24(3)25(21(18)27)15-9-7-6-8-10-15/h6-12H,5H2,1-4H3,(H,23,26).
What are the key properties of 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide?
3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide has a molecular weight of 460.33 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 17458410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).