2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid

C12H11ClN2O3 — CID 115069043

IUPAC2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid
SMILESCOc1c(CC(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-18-12-8(5-11(16)17)7-14-15(12)10-4-2-3-9(13)6-10/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeyQJHIZSVRSLZGTK-UHFFFAOYSA-N
MW266.68 g/mol
LogP2.16
Rot. Bonds4

About 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid

2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid (PubChem CID 115069043) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid
PubChem CID115069043
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Name2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid
SMILESCOc1c(CC(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-18-12-8(5-11(16)17)7-14-15(12)10-4-2-3-9(13)6-10/h2-4,6-7H,5H2,1H3,(H,16,17)
InChIKeyQJHIZSVRSLZGTK-UHFFFAOYSA-N
XLogP2.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid (CID 115069043) is 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid is COc1c(CC(=O)O)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid?
The InChIKey is QJHIZSVRSLZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-18-12-8(5-11(16)17)7-14-15(12)10-4-2-3-9(13)6-10/h2-4,6-7H,5H2,1H3,(H,16,17).
What are the key properties of 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid?
2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid has a molecular weight of 266.68 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-5-methoxypyrazol-4-yl]acetic acid is sourced from PubChem (CID 115069043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).