3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid

C14H14ClFN2O2 — CID 79440853

IUPAC3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid
SMILESCc1nn(C)c(CC(C(=O)O)c2cccc(F)c2)c1Cl
InChIInChI=1S/C14H14ClFN2O2/c1-8-13(15)12(18(2)17-8)7-11(14(19)20)9-4-3-5-10(16)6-9/h3-6,11H,7H2,1-2H3,(H,19,20)
InChIKeySBFQAMZKLNYECU-UHFFFAOYSA-N
MW296.73 g/mol
LogP2.93
Rot. Bonds4

About 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid (PubChem CID 79440853) has the molecular formula C14H14ClFN2O2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid
PubChem CID79440853
Molecular FormulaC14H14ClFN2O2
Molecular Weight296.73 g/mol
Exact Mass296.07
IUPAC Name3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid
SMILESCc1nn(C)c(CC(C(=O)O)c2cccc(F)c2)c1Cl
InChIInChI=1S/C14H14ClFN2O2/c1-8-13(15)12(18(2)17-8)7-11(14(19)20)9-4-3-5-10(16)6-9/h3-6,11H,7H2,1-2H3,(H,19,20)
InChIKeySBFQAMZKLNYECU-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(2-chlorophenyl)propanoic acid
CID 79439189
3-(2,5-dimethylpyrazol-3-yl)-2-(3-fluorophenyl)propanoic acid
CID 79440857
3-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-2-(3-methylphenyl)propanoic acid
CID 79431571
2-(3-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)propanoic acid
CID 79440777
3-(5-fluoro-2-methylphenyl)-2-(3-fluorophenyl)propanoic acid
CID 105372523
3-(2-ethyl-5-methylpyrazol-3-yl)-2-(3-fluorophenyl)propanoic acid
CID 79441236
2-(3-fluorophenyl)-3-(3-methyl-2-pyridinyl)propanoic acid
CID 112650931
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-methyl-1-phenylpropan-1-ol
CID 104846129
2-(4-chloro-1,3-dimethylpyrazol-5-yl)-1-[3-(dimethylamino)phenyl]ethanol
CID 105106467
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-ol
CID 79431173
1-(2-bromo-5-fluorophenyl)-2-(4-chloro-1,3-dimethylpyrazol-5-yl)ethanamine
CID 104996816
5-[2-(3-bromophenyl)-3-chloropropyl]-4-chloro-1,3-dimethylpyrazole
CID 79431748

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid (CID 79440853) is 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid is Cc1nn(C)c(CC(C(=O)O)c2cccc(F)c2)c1Cl.
What is the InChIKey of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid?
The InChIKey is SBFQAMZKLNYECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2/c1-8-13(15)12(18(2)17-8)7-11(14(19)20)9-4-3-5-10(16)6-9/h3-6,11H,7H2,1-2H3,(H,19,20).
What are the key properties of 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid?
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid has a molecular weight of 296.73 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 79440853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).