2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid

C18H23N3O3 — CID 120541424

IUPAC2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C18H23N3O3/c1-11(18(23)24)9-14-5-7-15(8-6-14)19-17(22)10-16-12(2)20-21(4)13(16)3/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyKXQXDKJKLBBEJP-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.48
Rot. Bonds6

About 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid

2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid (PubChem CID 120541424) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
PubChem CID120541424
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid
SMILESCc1nn(C)c(C)c1CC(=O)Nc1ccc(CC(C)C(=O)O)cc1
InChIInChI=1S/C18H23N3O3/c1-11(18(23)24)9-14-5-7-15(8-6-14)19-17(22)10-16-12(2)20-21(4)13(16)3/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24)
InChIKeyKXQXDKJKLBBEJP-UHFFFAOYSA-N
XLogP2.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

N-[4-(propan-2-ylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 38167692
3-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]butanamide
CID 959379
2-methyl-3-[4-[(2-methylsulfanylacetyl)amino]phenyl]propanoic acid
CID 120540736
2-methyl-N-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]phenyl]propanamide
CID 959378
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449
N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55841246
2-methyl-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119240253
N-[4-(prop-2-enylcarbamoylamino)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 39193239
N-[4-(4-bromophenyl)sulfanylphenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 46513607
2-methyl-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120540582
3-[4-[[2-(2,6-dimethoxyphenyl)acetyl]amino]phenyl]-2-methylpropanoic acid
CID 120540927
2-chloro-4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]benzoic acid
CID 119164233

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid (CID 120541424) is 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid is Cc1nn(C)c(C)c1CC(=O)Nc1ccc(CC(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid?
The InChIKey is KXQXDKJKLBBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(18(23)24)9-14-5-7-15(8-6-14)19-17(22)10-16-12(2)20-21(4)13(16)3/h5-8,11H,9-10H2,1-4H3,(H,19,22)(H,23,24).
What are the key properties of 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid?
2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 120541424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).