2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid

C13H14N2O2 — CID 793026

IUPAC2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-12(8-13(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyMPWLWTMWAUYATE-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.12
Rot. Bonds3

About 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid (PubChem CID 793026) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid
PubChem CID793026
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid
SMILESCc1nn(-c2ccccc2)c(C)c1CC(=O)O
InChIInChI=1S/C13H14N2O2/c1-9-12(8-13(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
InChIKeyMPWLWTMWAUYATE-UHFFFAOYSA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid (CID 793026) is 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid is Cc1nn(-c2ccccc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid?
The InChIKey is MPWLWTMWAUYATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-12(8-13(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid?
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid has a molecular weight of 230.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 793026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).