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

C20H20N2O2 — CID 97036198

IUPAC3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(-c3ccccc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C20H20N2O2/c1-14-19(12-13-20(23)24)15(2)22(21-14)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyAONXINXEDGKDHU-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.17
Rot. Bonds5

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

3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid (PubChem CID 97036198) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
PubChem CID97036198
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(-c2ccc(-c3ccccc3)cc2)c(C)c1CCC(=O)O
InChIInChI=1S/C20H20N2O2/c1-14-19(12-13-20(23)24)15(2)22(21-14)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,24)
InChIKeyAONXINXEDGKDHU-UHFFFAOYSA-N
XLogP4.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
3-[3,5-dimethyl-1-[4-[[(1R,2R)-2-methylcyclopropyl]carbamoyl]phenyl]pyrazol-4-yl]propanoic acid
CID 124690843
3-[3,5-dimethyl-1-[4-(2-methylbutylcarbamoyl)phenyl]pyrazol-4-yl]propanoic acid
CID 122109490
3-[1-[4-(2,2-dimethylpyrrolidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119185561

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid (CID 97036198) is 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid is Cc1nn(-c2ccc(-c3ccccc3)cc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is AONXINXEDGKDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-19(12-13-20(23)24)15(2)22(21-14)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-13H2,1-2H3,(H,23,24).
What are the key properties of 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 97036198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).