3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid

C16H18N2O4 — CID 2389010

IUPAC3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1
InChIInChI=1S/C16H18N2O4/c1-11-2-4-12(5-3-11)16-13(6-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyIXJDYUALRPUIEL-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.35
Rot. Bonds7

About 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid

3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid (PubChem CID 2389010) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
PubChem CID2389010
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
SMILESCc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1
InChIInChI=1S/C16H18N2O4/c1-11-2-4-12(5-3-11)16-13(6-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22)
InChIKeyIXJDYUALRPUIEL-UHFFFAOYSA-N
XLogP2.35
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid (CID 2389010) is 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid is Cc1ccc(-c2nn(CCC(=O)O)cc2CCC(=O)O)cc1.
What is the InChIKey of 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
The InChIKey is IXJDYUALRPUIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-2-4-12(5-3-11)16-13(6-7-14(19)20)10-18(17-16)9-8-15(21)22/h2-5,10H,6-9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid?
3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid has a molecular weight of 302.33 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-carboxyethyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 2389010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).