3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid

C15H16Cl2N2O2 — CID 79430519

IUPAC3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
SMILESCCn1nc(C)c(Cl)c1CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16Cl2N2O2/c1-3-19-13(14(17)9(2)18-19)8-12(15(20)21)10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,20,21)
InChIKeyAFDLUKSHRDLPEP-UHFFFAOYSA-N
MW327.21 g/mol
LogP3.93
Rot. Bonds5

About 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid

3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid (PubChem CID 79430519) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
PubChem CID79430519
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
SMILESCCn1nc(C)c(Cl)c1CC(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H16Cl2N2O2/c1-3-19-13(14(17)9(2)18-19)8-12(15(20)21)10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,20,21)
InChIKeyAFDLUKSHRDLPEP-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propanoic acid
CID 79434068
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
CID 83139088
4-chloro-5-[2-(chloromethyl)-3-(4-chlorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66035055
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491483
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(3-bromophenyl)propanoic acid
CID 79431391
5-(3-bromo-2-methyl-3-phenylpropyl)-4-chloro-1-ethyl-3-methylpyrazole
CID 104846532
2-(4-chlorophenyl)-3-(1-ethylpyrazol-4-yl)propanoic acid
CID 79440235
2-(4-chlorophenyl)-3-(3-ethyl-1-methylpyrazol-5-yl)propanoic acid
CID 79434391
3-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propan-1-ol
CID 79438552
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
3-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(3-fluorophenyl)propanoic acid
CID 79440853
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(2,4-dichlorophenyl)-N-methylethanamine
CID 104998798

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid?
The IUPAC name of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid (CID 79430519) is 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid?
The canonical SMILES for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid is CCn1nc(C)c(Cl)c1CC(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid?
The InChIKey is AFDLUKSHRDLPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c1-3-19-13(14(17)9(2)18-19)8-12(15(20)21)10-4-6-11(16)7-5-10/h4-7,12H,3,8H2,1-2H3,(H,20,21).
What are the key properties of 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid?
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid has a molecular weight of 327.21 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid is sourced from PubChem (CID 79430519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).