5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid

C16H20N2O2 — CID 82488584

IUPAC5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(C(C)(C)c2cc(C(=O)O)n[nH]2)cc1C
InChIInChI=1S/C16H20N2O2/c1-9-6-11(3)12(7-10(9)2)16(4,5)14-8-13(15(19)20)17-18-14/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyQFWWDSJJNLKKMM-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.36
Rot. Bonds3

About 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid

5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid (PubChem CID 82488584) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
PubChem CID82488584
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid
SMILESCc1cc(C)c(C(C)(C)c2cc(C(=O)O)n[nH]2)cc1C
InChIInChI=1S/C16H20N2O2/c1-9-6-11(3)12(7-10(9)2)16(4,5)14-8-13(15(19)20)17-18-14/h6-8H,1-5H3,(H,17,18)(H,19,20)
InChIKeyQFWWDSJJNLKKMM-UHFFFAOYSA-N
XLogP3.36
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid (CID 82488584) is 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid is Cc1cc(C)c(C(C)(C)c2cc(C(=O)O)n[nH]2)cc1C.
What is the InChIKey of 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
The InChIKey is QFWWDSJJNLKKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9-6-11(3)12(7-10(9)2)16(4,5)14-8-13(15(19)20)17-18-14/h6-8H,1-5H3,(H,17,18)(H,19,20).
What are the key properties of 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid?
5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid has a molecular weight of 272.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,4,5-trimethylphenyl)propan-2-yl]-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 82488584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).