3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H12BrClN2O3 — CID 77015157

IUPAC3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(Oc2cc(Br)ccc2Cl)c1C=CC(=O)O
InChIInChI=1S/C14H12BrClN2O3/c1-8-10(4-6-13(19)20)14(18(2)17-8)21-12-7-9(15)3-5-11(12)16/h3-7H,1-2H3,(H,19,20)
InChIKeyDTABWUKJUMCZEM-UHFFFAOYSA-N
MW371.62 g/mol
LogP4.03
Rot. Bonds4

About 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 77015157) has the molecular formula C14H12BrClN2O3 and a molecular weight of 371.62 g/mol. Its IUPAC name is 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID77015157
Molecular FormulaC14H12BrClN2O3
Molecular Weight371.62 g/mol
Exact Mass369.97
IUPAC Name3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(Oc2cc(Br)ccc2Cl)c1C=CC(=O)O
InChIInChI=1S/C14H12BrClN2O3/c1-8-10(4-6-13(19)20)14(18(2)17-8)21-12-7-9(15)3-5-11(12)16/h3-7H,1-2H3,(H,19,20)
InChIKeyDTABWUKJUMCZEM-UHFFFAOYSA-N
XLogP4.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.62
LogP ≤ 54.03
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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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 77015157) is 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(Oc2cc(Br)ccc2Cl)c1C=CC(=O)O.
What is the InChIKey of 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DTABWUKJUMCZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClN2O3/c1-8-10(4-6-13(19)20)14(18(2)17-8)21-12-7-9(15)3-5-11(12)16/h3-7H,1-2H3,(H,19,20).
What are the key properties of 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 371.62 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-bromo-2-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77015157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).