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

C24H26BrN3O3 — CID 58071760

IUPAC2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Br)cc3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H26BrN3O3/c1-4-21-20(13-23(29)30)22(5-2)28(27-21)14-16-6-9-18(10-7-16)26-24(31)19-11-8-17(25)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyGZJWJTZOZJIEIQ-UHFFFAOYSA-N
MW484.39 g/mol
LogP5.01
Rot. Bonds8

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

2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071760) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071760
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(Br)cc3C)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H26BrN3O3/c1-4-21-20(13-23(29)30)22(5-2)28(27-21)14-16-6-9-18(10-7-16)26-24(31)19-11-8-17(25)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyGZJWJTZOZJIEIQ-UHFFFAOYSA-N
XLogP5.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.39
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777
2-[1-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071784
2-[1-[[4-[[2-Methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071836
2-[3,5-Diethyl-1-[1-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]pyrazol-4-yl]acetic acid
CID 68053043
2-[1-[[4-[(1-Bromonaphthalene-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53345926

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071760) is 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(Br)cc3C)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is GZJWJTZOZJIEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-4-21-20(13-23(29)30)22(5-2)28(27-21)14-16-6-9-18(10-7-16)26-24(31)19-11-8-17(25)12-15(19)3/h6-12H,4-5,13-14H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(4-bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 484.39 g/mol, XLogP of 5.01, 8 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-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).