3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid

C16H18N2O3 — CID 77125357

IUPAC3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1cc(COc2ccccc2C=CC(=O)O)n(C)n1
InChIInChI=1S/C16H18N2O3/c1-3-13-10-14(18(2)17-13)11-21-15-7-5-4-6-12(15)8-9-16(19)20/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKeyASBXOTHOZLLHDC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.66
Rot. Bonds6

About 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid

3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 77125357) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID77125357
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCCc1cc(COc2ccccc2C=CC(=O)O)n(C)n1
InChIInChI=1S/C16H18N2O3/c1-3-13-10-14(18(2)17-13)11-21-15-7-5-4-6-12(15)8-9-16(19)20/h4-10H,3,11H2,1-2H3,(H,19,20)
InChIKeyASBXOTHOZLLHDC-UHFFFAOYSA-N
XLogP2.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.66
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-ethyl-1-methylpyrazol-5-yl)methoxy]-2-methylbenzoic acid
CID 82826423
3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
CID 77103752
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
(E)-3-[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-fluorophenyl]prop-2-enoic acid
CID 115956938
3-[2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 53405811
3-(2-undecoxyphenyl)prop-2-enoic acid
CID 139730297
3-[2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 76905301
(E)-3-[5-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 107699661
3-[2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685156
(E)-3-[5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 107699544
methyl 5-amino-2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]benzoate
CID 106955798
3-[2-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992986

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 77125357) is 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid is CCc1cc(COc2ccccc2C=CC(=O)O)n(C)n1.
What is the InChIKey of 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is ASBXOTHOZLLHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-13-10-14(18(2)17-13)11-21-15-7-5-4-6-12(15)8-9-16(19)20/h4-10H,3,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-ethyl-1-methylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77125357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).