3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid

C13H11BrN2O2 — CID 76936594

IUPAC3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(-n2cc(Br)cn2)ccc1C=CC(=O)O
InChIInChI=1S/C13H11BrN2O2/c1-9-6-12(16-8-11(14)7-15-16)4-2-10(9)3-5-13(17)18/h2-8H,1H3,(H,17,18)
InChIKeyLGYCTLZSGIFQQT-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.04
Rot. Bonds3

About 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid

3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid (PubChem CID 76936594) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
PubChem CID76936594
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
SMILESCc1cc(-n2cc(Br)cn2)ccc1C=CC(=O)O
InChIInChI=1S/C13H11BrN2O2/c1-9-6-12(16-8-11(14)7-15-16)4-2-10(9)3-5-13(17)18/h2-8H,1H3,(H,17,18)
InChIKeyLGYCTLZSGIFQQT-UHFFFAOYSA-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

3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 76936574
(E)-3-[2-(4-bromopyrazol-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 114069753
2-amino-5-(4-bromopyrazol-1-yl)benzoic acid
CID 61035552
3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
CID 76937352
(E)-3-[5-(4-bromopyrazol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 54909846
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
CID 82489333
1-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]-N-methylmethanamine
CID 62129311
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
ethyl 2-amino-5-(4-bromopyrazol-1-yl)benzoate
CID 61312078
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid (CID 76936594) is 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid is Cc1cc(-n2cc(Br)cn2)ccc1C=CC(=O)O.
What is the InChIKey of 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid?
The InChIKey is LGYCTLZSGIFQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-9-6-12(16-8-11(14)7-15-16)4-2-10(9)3-5-13(17)18/h2-8H,1H3,(H,17,18).
What are the key properties of 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid?
3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]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 3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).