3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid

C13H13ClN2O2 — CID 115068462

IUPAC3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1ccccc1-n1ncc(CCC(=O)O)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-9-4-2-3-5-11(9)16-13(14)10(8-15-16)6-7-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyBFNQKZWIXNPBBD-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.85
Rot. Bonds4

About 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid

3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid (PubChem CID 115068462) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
PubChem CID115068462
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1ccccc1-n1ncc(CCC(=O)O)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-9-4-2-3-5-11(9)16-13(14)10(8-15-16)6-7-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18)
InChIKeyBFNQKZWIXNPBBD-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-amino-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115069456
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
2-[5-methoxy-1-(2-methylphenyl)pyrazol-4-yl]acetic acid
CID 115069088
3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 82528030
3-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]propanoic acid
CID 82159419
2-[[1-(2-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 53212716
3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid
CID 115038024
3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
CID 82528185
3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
CID 115038025
2-[3-(2-methylphenyl)triazol-4-yl]acetic acid
CID 43671526
3-[5-amino-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 115069455
[1-(2-methylphenyl)-5-propylpyrazol-4-yl]methanol
CID 66436357

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid (CID 115068462) is 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid is Cc1ccccc1-n1ncc(CCC(=O)O)c1Cl.
What is the InChIKey of 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is BFNQKZWIXNPBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-4-2-3-5-11(9)16-13(14)10(8-15-16)6-7-12(17)18/h2-5,8H,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid?
3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 264.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 115068462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).