4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

C17H15ClN2O3 — CID 4048231

IUPAC4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESOc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H15ClN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2
InChIKeyYCFLNCCUABHORO-UHFFFAOYSA-N
MW330.77 g/mol
LogP3.26
Rot. Bonds2

About 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (PubChem CID 4048231) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
PubChem CID4048231
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
SMILESOc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H15ClN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2
InChIKeyYCFLNCCUABHORO-UHFFFAOYSA-N
XLogP3.26
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The IUPAC name of 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol (CID 4048231) is 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is Oc1ccc(Cl)cc1C1=NNC(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
The InChIKey is YCFLNCCUABHORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c18-11-2-3-15(21)12(8-11)14-9-13(19-20-14)10-1-4-16-17(7-10)23-6-5-22-16/h1-4,7-8,13,19,21H,5-6,9H2.
What are the key properties of 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol?
4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol has a molecular weight of 330.77 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 4048231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).