2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid

C16H20N2O2 — CID 172876929

IUPAC2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
SMILESCc1cc(-c2cnn(CC(C)C)c2)cc(C)c1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-10(2)8-18-9-14(7-17-18)13-5-11(3)15(16(19)20)12(4)6-13/h5-7,9-10H,8H2,1-4H3,(H,19,20)
InChIKeyUNQOSJNLPBIQJA-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.52
Rot. Bonds4

About 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid

2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid (PubChem CID 172876929) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
PubChem CID172876929
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid
SMILESCc1cc(-c2cnn(CC(C)C)c2)cc(C)c1C(=O)O
InChIInChI=1S/C16H20N2O2/c1-10(2)8-18-9-14(7-17-18)13-5-11(3)15(16(19)20)12(4)6-13/h5-7,9-10H,8H2,1-4H3,(H,19,20)
InChIKeyUNQOSJNLPBIQJA-UHFFFAOYSA-N
XLogP3.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid (CID 172876929) is 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid is Cc1cc(-c2cnn(CC(C)C)c2)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
The InChIKey is UNQOSJNLPBIQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)8-18-9-14(7-17-18)13-5-11(3)15(16(19)20)12(4)6-13/h5-7,9-10H,8H2,1-4H3,(H,19,20).
What are the key properties of 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid?
2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid has a molecular weight of 272.35 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[1-(2-methylpropyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 172876929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).