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

C24H27N3O3 — CID 58071652

IUPAC2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H27N3O3/c1-4-21-20(14-23(28)29)22(5-2)27(26-21)15-17-8-12-19(13-9-17)25-24(30)18-10-6-16(3)7-11-18/h6-13H,4-5,14-15H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyLWNBHMDFYKBUQF-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.24
Rot. Bonds8

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

2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (PubChem CID 58071652) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
PubChem CID58071652
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)c(CC)c1CC(=O)O
InChIInChI=1S/C24H27N3O3/c1-4-21-20(14-23(28)29)22(5-2)27(26-21)15-17-8-12-19(13-9-17)25-24(30)18-10-6-16(3)7-11-18/h6-13H,4-5,14-15H2,1-3H3,(H,25,30)(H,28,29)
InChIKeyLWNBHMDFYKBUQF-UHFFFAOYSA-N
XLogP4.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
CID 615212
2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
4-[(1~{R})-1-[(2-methyl-5-phenyl-pyrazol-3-yl)carbonylamino]ethyl]benzoic acid
CID 138756829
1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide
CID 985879
2-[3,5-dimethyl-1-[3-[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]phenyl]pyrazol-4-yl]acetic acid
CID 71624847
N-hydroxy-4-[[3-methyl-5-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
CID 145969789
N-hydroxy-4-[[5-methyl-3-(4-methylphenyl)pyrazol-1-yl]methyl]benzamide
CID 145987492
1-methyl-N~3~,N~5~-bis(4-methylphenyl)-1H-pyrazole-3,5-dicarboxamide
CID 679026
2-[1-[[4-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071653
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[1-[[4-[(4-Chloro-2-methylbenzoyl)amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071661

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid (CID 58071652) is 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
The InChIKey is LWNBHMDFYKBUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-4-21-20(14-23(28)29)22(5-2)27(26-21)15-17-8-12-19(13-9-17)25-24(30)18-10-6-16(3)7-11-18/h6-13H,4-5,14-15H2,1-3H3,(H,25,30)(H,28,29).
What are the key properties of 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid?
2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid has a molecular weight of 405.50 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-diethyl-1-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).