1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid

C17H18N2O5 — CID 174837135

IUPAC1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid
SMILESCCCCc1ccc(C(=O)Cn2nc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C17H18N2O5/c1-2-3-4-11-5-7-12(8-6-11)15(20)10-19-14(17(23)24)9-13(18-19)16(21)22/h5-9H,2-4,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyAXEZTGUNKADIMO-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.51
Rot. Bonds8

About 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid

1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid (PubChem CID 174837135) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid
PubChem CID174837135
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid
SMILESCCCCc1ccc(C(=O)Cn2nc(C(=O)O)cc2C(=O)O)cc1
InChIInChI=1S/C17H18N2O5/c1-2-3-4-11-5-7-12(8-6-11)15(20)10-19-14(17(23)24)9-13(18-19)16(21)22/h5-9H,2-4,10H2,1H3,(H,21,22)(H,23,24)
InChIKeyAXEZTGUNKADIMO-UHFFFAOYSA-N
XLogP2.51
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid?
The IUPAC name of 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid (CID 174837135) is 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid is CCCCc1ccc(C(=O)Cn2nc(C(=O)O)cc2C(=O)O)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid?
The InChIKey is AXEZTGUNKADIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-2-3-4-11-5-7-12(8-6-11)15(20)10-19-14(17(23)24)9-13(18-19)16(21)22/h5-9H,2-4,10H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid?
1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)-2-oxoethyl]pyrazole-3,5-dicarboxylic acid is sourced from PubChem (CID 174837135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).