3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid

C17H17BrN2O4 — CID 68712959

IUPAC3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cc(Br)c(O)cc1Oc1c(C=CC(=O)O)c(C2CC2)nn1C
InChIInChI=1S/C17H17BrN2O4/c1-9-7-12(18)13(21)8-14(9)24-17-11(5-6-15(22)23)16(10-3-4-10)19-20(17)2/h5-8,10,21H,3-4H2,1-2H3,(H,22,23)
InChIKeyHZPLPLRTXCRMCP-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.96
Rot. Bonds5

About 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid

3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 68712959) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID68712959
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cc(Br)c(O)cc1Oc1c(C=CC(=O)O)c(C2CC2)nn1C
InChIInChI=1S/C17H17BrN2O4/c1-9-7-12(18)13(21)8-14(9)24-17-11(5-6-15(22)23)16(10-3-4-10)19-20(17)2/h5-8,10,21H,3-4H2,1-2H3,(H,22,23)
InChIKeyHZPLPLRTXCRMCP-UHFFFAOYSA-N
XLogP3.96
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 68712959) is 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid is Cc1cc(Br)c(O)cc1Oc1c(C=CC(=O)O)c(C2CC2)nn1C.
What is the InChIKey of 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HZPLPLRTXCRMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-9-7-12(18)13(21)8-14(9)24-17-11(5-6-15(22)23)16(10-3-4-10)19-20(17)2/h5-8,10,21H,3-4H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 393.24 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromo-5-hydroxy-2-methylphenoxy)-3-cyclopropyl-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 68712959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).