3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid

C15H15ClN2O3 — CID 77042200

IUPAC3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1c(Cl)cnn1CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H15ClN2O3/c1-11-14(16)10-17-18(11)8-9-21-13-5-2-12(3-6-13)4-7-15(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyQLGPEPLBVVYOOW-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.02
Rot. Bonds6

About 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid

3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 77042200) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID77042200
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1c(Cl)cnn1CCOc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H15ClN2O3/c1-11-14(16)10-17-18(11)8-9-21-13-5-2-12(3-6-13)4-7-15(19)20/h2-7,10H,8-9H2,1H3,(H,19,20)
InChIKeyQLGPEPLBVVYOOW-UHFFFAOYSA-N
XLogP3.02
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[2-(6-oxopyridazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76950781
3-[4-[2-(4,5-dimethylimidazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76941303
3-[4-(6-chlorohexoxy)phenyl]prop-2-enoic acid
CID 68524192
3-[4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76944821
3-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 78971549
3-[4-[2-(4-ethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993275
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
3-[4-(4-propoxyphenyl)phenyl]prop-2-enoic acid
CID 67745559
(E)-3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 18363070
3-[4-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20993022
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 77042200) is 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid is Cc1c(Cl)cnn1CCOc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is QLGPEPLBVVYOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-11-14(16)10-17-18(11)8-9-21-13-5-2-12(3-6-13)4-7-15(19)20/h2-7,10H,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chloro-5-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77042200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).