3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid

C14H16N2O2 — CID 783981

IUPAC3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CCC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-13(8-9-14(17)18)11(2)16(15-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyMWQSXCADNTVCPO-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.51
Rot. Bonds4

About 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 783981) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
PubChem CID783981
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CCC(=O)O
InChIInChI=1S/C14H16N2O2/c1-10-13(8-9-14(17)18)11(2)16(15-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18)
InChIKeyMWQSXCADNTVCPO-UHFFFAOYSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 23005590
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
3-[1-[4-(ethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119181040
3-[1-(2,3-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093389
(3,5-dimethyl-1-phenylpyrazol-4-yl)methanol
CID 2526674
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-fluorophenyl)propanamide
CID 9403845
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-1-amine
CID 79220501

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid (CID 783981) is 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid is Cc1nn(-c2ccccc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is MWQSXCADNTVCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-13(8-9-14(17)18)11(2)16(15-10)12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid?
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 2.51, 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-1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 783981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).