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

C15H15BrN2O3 — CID 103003833

IUPAC(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCn1nccc1CCOc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-18-12(7-9-17-18)8-10-21-15-11(5-6-14(19)20)3-2-4-13(15)16/h2-7,9H,8,10H2,1H3,(H,19,20)/b6-5+
InChIKeyJQDNCQVMXRMVSN-AATRIKPKSA-N
MW351.20 g/mol
LogP2.90
Rot. Bonds6

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

(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 103003833) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID103003833
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCn1nccc1CCOc1c(Br)cccc1/C=C/C(=O)O
InChIInChI=1S/C15H15BrN2O3/c1-18-12(7-9-17-18)8-10-21-15-11(5-6-14(19)20)3-2-4-13(15)16/h2-7,9H,8,10H2,1H3,(H,19,20)/b6-5+
InChIKeyJQDNCQVMXRMVSN-AATRIKPKSA-N
XLogP2.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.90
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-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]benzoic acid
CID 103002882
(E)-3-[5-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003827
3-[3-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098544
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
3-[3-bromo-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]prop-2-enoic acid
CID 76933375
(E)-3-[2-chloro-6-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003847
3-[3-bromo-2-(pyridin-4-ylmethoxy)phenyl]prop-2-enoic acid
CID 76899316
(E)-3-[3-bromo-2-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726652
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
(E)-3-[3-bromo-2-(1,3-thiazol-5-ylmethoxy)phenyl]prop-2-enoic acid
CID 112641183
(E)-3-[3-fluoro-4-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid
CID 107692350
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid (CID 103003833) is (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid is Cn1nccc1CCOc1c(Br)cccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JQDNCQVMXRMVSN-AATRIKPKSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-18-12(7-9-17-18)8-10-21-15-11(5-6-14(19)20)3-2-4-13(15)16/h2-7,9H,8,10H2,1H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 351.20 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-2-[2-(2-methylpyrazol-3-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103003833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).