3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid

C15H18N2O2 — CID 82483431

IUPAC3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid
SMILESCc1ccc(-c2c(C)nn(CCC(=O)O)c2C)cc1
InChIInChI=1S/C15H18N2O2/c1-10-4-6-13(7-5-10)15-11(2)16-17(12(15)3)9-8-14(18)19/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeySGEOQCYZCAXFHO-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.95
Rot. Bonds4

About 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid

3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid (PubChem CID 82483431) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid
PubChem CID82483431
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid
SMILESCc1ccc(-c2c(C)nn(CCC(=O)O)c2C)cc1
InChIInChI=1S/C15H18N2O2/c1-10-4-6-13(7-5-10)15-11(2)16-17(12(15)3)9-8-14(18)19/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeySGEOQCYZCAXFHO-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-bromo-3-methylphenyl)-3,5-dimethylpyrazol-1-yl]propanoic acid
CID 84611200
2-[4-(4-ethylsulfanylphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 39826171
2-[4-(4-ethoxyphenyl)-3,5-dimethylpyrazol-1-yl]acetic acid
CID 82488999
3-[4-[4-[(1R)-1-ethoxyethyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide
CID 97444692
3-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-fluorophenyl]propanoic acid
CID 167971233
3-[3,5-dimethyl-4-[4-[(1S)-1-piperidin-1-ylethyl]phenyl]pyrazol-1-yl]propanamide
CID 97434887
4-(3,5-dimethyl-1-propylpyrazol-4-yl)-2-fluorobenzoic acid
CID 63805510
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
N-[2-(3,5-dimethyl-4-phenylpyrazol-1-yl)ethyl]-2-methylbenzamide
CID 122161592
3-[4-[4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-1-yl]propanamide
CID 122560382
3-[3,5-dimethyl-4-(thiophene-3-carbonylamino)pyrazol-1-yl]propanoic acid
CID 167860085
N-[2-(3,5-dimethyl-4-phenylpyrazol-1-yl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 122244472

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid (CID 82483431) is 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid is Cc1ccc(-c2c(C)nn(CCC(=O)O)c2C)cc1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid?
The InChIKey is SGEOQCYZCAXFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-4-6-13(7-5-10)15-11(2)16-17(12(15)3)9-8-14(18)19/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid?
3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-methylphenyl)pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 82483431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).