1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol

C13H13BrN2O3 — CID 114634633

IUPAC1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol
SMILESCCn1ncc(Br)c1C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13BrN2O3/c1-2-16-12(9(14)6-15-16)13(17)8-3-4-10-11(5-8)19-7-18-10/h3-6,13,17H,2,7H2,1H3
InChIKeySQFHQUJKDSRXCM-UHFFFAOYSA-N
MW325.16 g/mol
LogP2.48
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol

1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol (PubChem CID 114634633) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol
PubChem CID114634633
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Name1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol
SMILESCCn1ncc(Br)c1C(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H13BrN2O3/c1-2-16-12(9(14)6-15-16)13(17)8-3-4-10-11(5-8)19-7-18-10/h3-6,13,17H,2,7H2,1H3
InChIKeySQFHQUJKDSRXCM-UHFFFAOYSA-N
XLogP2.48
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromo-1-ethylpyrazol-5-yl)-phenylmethanol
CID 114634339
(4-bromo-1-ethylpyrazol-5-yl)-[4-(methoxymethyl)phenyl]methanol
CID 114636384
(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methanol
CID 115834800
(4-bromo-1-ethylpyrazol-5-yl)-(2-bromophenyl)methanol
CID 114634896
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
(4-bromo-1-ethylpyrazol-5-yl)-pyrimidin-4-ylmethanol
CID 114635769
(2-bromo-4-chlorophenyl)-(4-bromo-1-ethylpyrazol-5-yl)methanol
CID 114637363
(4-bromo-1-ethylpyrazol-5-yl)-(3-methylfuran-2-yl)methanol
CID 114638472
(3-bromo-4-fluorophenyl)-(4-chloro-1-ethylpyrazol-5-yl)methanol
CID 114635000
(3-bromo-4-chlorophenyl)-(1-ethyl-4-methoxypyrazol-5-yl)methanol
CID 114638058
(4-bromo-1-ethylpyrazol-5-yl)-quinoxalin-2-ylmethanol
CID 107357737
1,3-benzodioxol-5-yl-(4-bromothiophen-3-yl)methanol
CID 79595048

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol (CID 114634633) is 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol is CCn1ncc(Br)c1C(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
The InChIKey is SQFHQUJKDSRXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-2-16-12(9(14)6-15-16)13(17)8-3-4-10-11(5-8)19-7-18-10/h3-6,13,17H,2,7H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol?
1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol has a molecular weight of 325.16 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-bromo-1-ethylpyrazol-5-yl)methanol is sourced from PubChem (CID 114634633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).