2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid

C15H18N2O2 — CID 39096056

IUPAC2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
SMILESCC(C)(C)n1cc(CC(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)17-10-12(9-13(18)19)14(16-17)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyIREHQJRALIHBIB-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.93
Rot. Bonds3

About 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid

2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid (PubChem CID 39096056) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
PubChem CID39096056
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid
SMILESCC(C)(C)n1cc(CC(=O)O)c(-c2ccccc2)n1
InChIInChI=1S/C15H18N2O2/c1-15(2,3)17-10-12(9-13(18)19)14(16-17)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,19)
InChIKeyIREHQJRALIHBIB-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid (CID 39096056) is 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid is CC(C)(C)n1cc(CC(=O)O)c(-c2ccccc2)n1.
What is the InChIKey of 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid?
The InChIKey is IREHQJRALIHBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-15(2,3)17-10-12(9-13(18)19)14(16-17)11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,18,19).
What are the key properties of 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid?
2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid has a molecular weight of 258.32 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3-phenylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 39096056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).