1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid

C14H16N2O2 — CID 114250411

IUPAC1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCCc1cc(-n2cc(C)c(C(=O)O)n2)ccc1C
InChIInChI=1S/C14H16N2O2/c1-4-11-7-12(6-5-9(11)2)16-8-10(3)13(15-16)14(17)18/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyHUJGEYVGRMVILM-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid

1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid (PubChem CID 114250411) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid
PubChem CID114250411
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid
SMILESCCc1cc(-n2cc(C)c(C(=O)O)n2)ccc1C
InChIInChI=1S/C14H16N2O2/c1-4-11-7-12(6-5-9(11)2)16-8-10(3)13(15-16)14(17)18/h5-8H,4H2,1-3H3,(H,17,18)
InChIKeyHUJGEYVGRMVILM-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The IUPAC name of 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid (CID 114250411) is 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid is CCc1cc(-n2cc(C)c(C(=O)O)n2)ccc1C.
What is the InChIKey of 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
The InChIKey is HUJGEYVGRMVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-11-7-12(6-5-9(11)2)16-8-10(3)13(15-16)14(17)18/h5-8H,4H2,1-3H3,(H,17,18).
What are the key properties of 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid?
1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid has a molecular weight of 244.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylphenyl)-4-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 114250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).