(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid

C15H15ClN2O3 — CID 103003847

IUPAC(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCn1nccc1CCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C15H15ClN2O3/c1-18-11(7-9-17-18)8-10-21-14-4-2-3-13(16)12(14)5-6-15(19)20/h2-7,9H,8,10H2,1H3,(H,19,20)/b6-5+
InChIKeyGNAOSIWZUZFKSK-AATRIKPKSA-N
MW306.75 g/mol
LogP2.79
Rot. Bonds6

About (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid

(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 103003847) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID103003847
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCn1nccc1CCOc1cccc(Cl)c1/C=C/C(=O)O
InChIInChI=1S/C15H15ClN2O3/c1-18-11(7-9-17-18)8-10-21-14-4-2-3-13(16)12(14)5-6-15(19)20/h2-7,9H,8,10H2,1H3,(H,19,20)/b6-5+
InChIKeyGNAOSIWZUZFKSK-AATRIKPKSA-N
XLogP2.79
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 ≤ 52.79
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

(E)-3-[2-chloro-6-(2-thiophen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 114321202
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003833
(E)-3-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107692350
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
(E)-3-[2-chloro-6-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 113277033
(E)-3-(2-but-3-ynoxy-6-chlorophenyl)prop-2-enoic acid
CID 114321169
1-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102999897
(E)-3-[2-chloro-6-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 114321191
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
(E)-3-[2-chloro-6-(2,2-difluoroethoxy)phenyl]prop-2-enoic acid
CID 114321220
2-[2-(2-methylpyrazol-3-yl)ethoxy]aniline
CID 102999319

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid (CID 103003847) is (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid is Cn1nccc1CCOc1cccc(Cl)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is GNAOSIWZUZFKSK-AATRIKPKSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-18-11(7-9-17-18)8-10-21-14-4-2-3-13(16)12(14)5-6-15(19)20/h2-7,9H,8,10H2,1H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103003847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).