2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid

C16H14ClN3O2 — CID 3087991

IUPAC2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C16H14ClN3O2/c1-11(16(21)22)14-10-18-20(13-6-4-12(17)5-7-13)15(14)19-8-2-3-9-19/h2-11H,1H3,(H,21,22)
InChIKeyQHIIOMGBOWWBRG-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.50
Rot. Bonds4

About 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid

2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid (PubChem CID 3087991) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid
PubChem CID3087991
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid
SMILESCC(C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIInChI=1S/C16H14ClN3O2/c1-11(16(21)22)14-10-18-20(13-6-4-12(17)5-7-13)15(14)19-8-2-3-9-19/h2-11H,1H3,(H,21,22)
InChIKeyQHIIOMGBOWWBRG-UHFFFAOYSA-N
XLogP3.50
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid (CID 3087991) is 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid is CC(C(=O)O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1.
What is the InChIKey of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid?
The InChIKey is QHIIOMGBOWWBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-11(16(21)22)14-10-18-20(13-6-4-12(17)5-7-13)15(14)19-8-2-3-9-19/h2-11H,1H3,(H,21,22).
What are the key properties of 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid?
2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 3087991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).