4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid

C14H14N2O4 — CID 16770921

IUPAC4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)12-8-15-16(9(12)2)11-6-4-10(5-7-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyVMHFVWNBYSYVMF-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.06
Rot. Bonds4

About 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid

4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid (PubChem CID 16770921) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
PubChem CID16770921
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C14H14N2O4/c1-3-20-14(19)12-8-15-16(9(12)2)11-6-4-10(5-7-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18)
InChIKeyVMHFVWNBYSYVMF-UHFFFAOYSA-N
XLogP2.06
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
The IUPAC name of 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid (CID 16770921) is 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid.
What is the SMILES notation for 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
The canonical SMILES for 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid is CCOC(=O)c1cnn(-c2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
The InChIKey is VMHFVWNBYSYVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-20-14(19)12-8-15-16(9(12)2)11-6-4-10(5-7-11)13(17)18/h4-8H,3H2,1-2H3,(H,17,18).
What are the key properties of 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid?
4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxycarbonyl-5-methylpyrazol-1-yl)benzoic acid is sourced from PubChem (CID 16770921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).