2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid

C15H18N2O2 — CID 166637756

IUPAC2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
SMILESCC(C)Cn1cc(-c2ccc(CC(=O)O)cc2)cn1
InChIInChI=1S/C15H18N2O2/c1-11(2)9-17-10-14(8-16-17)13-5-3-12(4-6-13)7-15(18)19/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19)
InChIKeyYATLNAVFXAMYBI-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.83
Rot. Bonds5

About 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid

2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid (PubChem CID 166637756) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
PubChem CID166637756
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid
SMILESCC(C)Cn1cc(-c2ccc(CC(=O)O)cc2)cn1
InChIInChI=1S/C15H18N2O2/c1-11(2)9-17-10-14(8-16-17)13-5-3-12(4-6-13)7-15(18)19/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19)
InChIKeyYATLNAVFXAMYBI-UHFFFAOYSA-N
XLogP2.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid (CID 166637756) is 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid is CC(C)Cn1cc(-c2ccc(CC(=O)O)cc2)cn1.
What is the InChIKey of 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid?
The InChIKey is YATLNAVFXAMYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-11(2)9-17-10-14(8-16-17)13-5-3-12(4-6-13)7-15(18)19/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid?
2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid has a molecular weight of 258.32 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methylpropyl)pyrazol-4-yl]phenyl]acetic acid is sourced from PubChem (CID 166637756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).