2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid

C14H16N2O9 — CID 174741745

IUPAC2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid
SMILESCC(=O)Cn1nc(C(CC(=O)O)C(=O)O)cc1C(CC(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O9/c1-6(17)5-16-10(8(14(24)25)3-12(20)21)4-9(15-16)7(13(22)23)2-11(18)19/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyRAXLKQLIJNUWPJ-UHFFFAOYSA-N
MW356.29 g/mol
LogP-0.24
Rot. Bonds10

About 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid

2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid (PubChem CID 174741745) has the molecular formula C14H16N2O9 and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid
PubChem CID174741745
Molecular FormulaC14H16N2O9
Molecular Weight356.29 g/mol
Exact Mass356.09
IUPAC Name2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid
SMILESCC(=O)Cn1nc(C(CC(=O)O)C(=O)O)cc1C(CC(=O)O)C(=O)O
InChIInChI=1S/C14H16N2O9/c1-6(17)5-16-10(8(14(24)25)3-12(20)21)4-9(15-16)7(13(22)23)2-11(18)19/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)
InChIKeyRAXLKQLIJNUWPJ-UHFFFAOYSA-N
XLogP-0.24
TPSA184.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid?
The IUPAC name of 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid (CID 174741745) is 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid.
What is the SMILES notation for 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid?
The canonical SMILES for 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid is CC(=O)Cn1nc(C(CC(=O)O)C(=O)O)cc1C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid?
The InChIKey is RAXLKQLIJNUWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O9/c1-6(17)5-16-10(8(14(24)25)3-12(20)21)4-9(15-16)7(13(22)23)2-11(18)19/h4,7-8H,2-3,5H2,1H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25).
What are the key properties of 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid?
2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid has a molecular weight of 356.29 g/mol, XLogP of -0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,2-dicarboxyethyl)-1-(2-oxopropyl)pyrazol-5-yl]butanedioic acid is sourced from PubChem (CID 174741745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).