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

C15H15ClN2O3 — CID 77042119

IUPAC3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1nn(CCOc2cccc(C=CC(=O)O)c2)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-11-14(16)10-18(17-11)7-8-21-13-4-2-3-12(9-13)5-6-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,19,20)
InChIKeyJGIZJJNRRSTQJL-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.02
Rot. Bonds6

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

3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 77042119) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID77042119
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCc1nn(CCOc2cccc(C=CC(=O)O)c2)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-11-14(16)10-18(17-11)7-8-21-13-4-2-3-12(9-13)5-6-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,19,20)
InChIKeyJGIZJJNRRSTQJL-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-[3-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22683970
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-[3-[2-(1-methyltetrazol-5-yl)sulfanylethoxy]phenyl]prop-2-enoic acid
CID 76908825
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
(E)-3-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
(E)-3-[3-(2-formyloxyethoxy)phenyl]prop-2-enoic acid
CID 173454155
(Z)-3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 97301415
(E)-N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19325737

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid (CID 77042119) is 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid is Cc1nn(CCOc2cccc(C=CC(=O)O)c2)cc1Cl.
What is the InChIKey of 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JGIZJJNRRSTQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-11-14(16)10-18(17-11)7-8-21-13-4-2-3-12(9-13)5-6-15(19)20/h2-6,9-10H,7-8H2,1H3,(H,19,20).
What are the key properties of 3-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid?
3-[3-[2-(4-chloro-3-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-[3-[2-(4-chloro-3-methylpyrazol-1-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77042119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).