(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid

C13H11BrN2O2 — CID 55078831

IUPAC(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccn(-c2cc(Br)ccc2/C=C/C(=O)O)n1
InChIInChI=1S/C13H11BrN2O2/c1-9-6-7-16(15-9)12-8-11(14)4-2-10(12)3-5-13(17)18/h2-8H,1H3,(H,17,18)/b5-3+
InChIKeyYOKAHYSPAYLKJK-HWKANZROSA-N
MW307.15 g/mol
LogP3.04
Rot. Bonds3

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

(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 55078831) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID55078831
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1ccn(-c2cc(Br)ccc2/C=C/C(=O)O)n1
InChIInChI=1S/C13H11BrN2O2/c1-9-6-7-16(15-9)12-8-11(14)4-2-10(12)3-5-13(17)18/h2-8H,1H3,(H,17,18)/b5-3+
InChIKeyYOKAHYSPAYLKJK-HWKANZROSA-N
XLogP3.04
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(3-methylpyrazol-1-yl)benzoic acid
CID 114896062
1-[5-bromo-2-(3-methylpyrazol-1-yl)phenyl]ethanone
CID 82966911
(E)-3-[3-fluoro-4-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 62491216
1-(5-bromo-2-formylphenyl)pyrazole-3-carboxamide
CID 64780779
(E)-3-[4-bromo-2-(2,2-dimethylpyrrolidin-1-yl)phenyl]prop-2-enoic acid
CID 55162126
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
5-bromo-2-(3-methylpyrazol-1-yl)aniline
CID 62492609
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
6-bromo-2-(3-methylpyrazol-1-yl)-3H-quinazolin-4-one
CID 135782169
3-[4-bromo-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 77048336
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
CID 76936594

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (CID 55078831) is (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is Cc1ccn(-c2cc(Br)ccc2/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is YOKAHYSPAYLKJK-HWKANZROSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-9-6-7-16(15-9)12-8-11(14)4-2-10(12)3-5-13(17)18/h2-8H,1H3,(H,17,18)/b5-3+.
What are the key properties of (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
(E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 307.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-2-(3-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 55078831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).