2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H24BrN3O3 — CID 58071801

IUPAC2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)c(C)cc1Br
InChIInChI=1S/C23H24BrN3O3/c1-13-10-21(24)14(2)9-19(13)23(30)25-18-7-5-17(6-8-18)12-27-16(4)20(11-22(28)29)15(3)26-27/h5-10H,11-12H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyFIKINUDKQLRESI-UHFFFAOYSA-N
MW470.37 g/mol
LogP4.81
Rot. Bonds6

About 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071801) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071801
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1cc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)c(C)cc1Br
InChIInChI=1S/C23H24BrN3O3/c1-13-10-21(24)14(2)9-19(13)23(30)25-18-7-5-17(6-8-18)12-27-16(4)20(11-22(28)29)15(3)26-27/h5-10H,11-12H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyFIKINUDKQLRESI-UHFFFAOYSA-N
XLogP4.81
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071726
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methylbenzamide
CID 126490143
2-[3,5-dimethyl-1-[[4-[[(1S,3S,5S,7R)-5-methyltricyclo[5.2.1.03,9]decane-2-carbonyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 126490262
N-[4-[[4-(2,2-dihydroxyethyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]-4-methyl-2-(trifluoromethyl)benzamide
CID 126490107
2-[1-[(2-bromo-5-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 65322784
2-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]acetic acid
CID 61294642
1-benzyl-N-(4-bromo-3-methylphenyl)-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823505
2-[3-cyclohexyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071746
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
2-[1-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-3,5-di(propan-2-yl)pyrazol-4-yl]acetic acid
CID 90182032
2-[1-[[3-[(2,5-dichlorophenyl)sulfonylamino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 67609479

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071801) is 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1cc(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)c(C)cc1Br.
What is the InChIKey of 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is FIKINUDKQLRESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-13-10-21(24)14(2)9-19(13)23(30)25-18-7-5-17(6-8-18)12-27-16(4)20(11-22(28)29)15(3)26-27/h5-10H,11-12H2,1-4H3,(H,25,30)(H,28,29).
What are the key properties of 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 470.37 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(4-bromo-2,5-dimethylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).