4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol

C15H13BrN2O — CID 135445984

IUPAC4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol
SMILESCn1cc(C#CC2CC2)c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C15H13BrN2O/c1-18-9-11(5-4-10-2-3-10)15(17-18)13-8-12(16)6-7-14(13)19/h6-10,19H,2-3H2,1H3
InChIKeyPPVTUPTXTYDONU-UHFFFAOYSA-N
MW317.19 g/mol
LogP3.32
Rot. Bonds1

About 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol

4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol (PubChem CID 135445984) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol
PubChem CID135445984
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol
SMILESCn1cc(C#CC2CC2)c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C15H13BrN2O/c1-18-9-11(5-4-10-2-3-10)15(17-18)13-8-12(16)6-7-14(13)19/h6-10,19H,2-3H2,1H3
InChIKeyPPVTUPTXTYDONU-UHFFFAOYSA-N
XLogP3.32
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol?
The IUPAC name of 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol (CID 135445984) is 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol?
The canonical SMILES for 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol is Cn1cc(C#CC2CC2)c(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol?
The InChIKey is PPVTUPTXTYDONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-18-9-11(5-4-10-2-3-10)15(17-18)13-8-12(16)6-7-14(13)19/h6-10,19H,2-3H2,1H3.
What are the key properties of 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol?
4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol has a molecular weight of 317.19 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(2-cyclopropylethynyl)-1-methylpyrazol-3-yl]phenol is sourced from PubChem (CID 135445984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).