1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol

C14H15BrN2O3 — CID 103005945

IUPAC1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H15BrN2O3/c1-17-10(4-5-16-17)2-3-12(18)9-6-11(15)14-13(7-9)19-8-20-14/h4-7,12,18H,2-3,8H2,1H3
InChIKeyMJCGERGCFUGRSZ-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.58
Rot. Bonds4

About 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol

1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol (PubChem CID 103005945) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
PubChem CID103005945
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H15BrN2O3/c1-17-10(4-5-16-17)2-3-12(18)9-6-11(15)14-13(7-9)19-8-20-14/h4-7,12,18H,2-3,8H2,1H3
InChIKeyMJCGERGCFUGRSZ-UHFFFAOYSA-N
XLogP2.58
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
1-(5-bromo-3-pyridinyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006837
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529126
1-(7-bromo-1,3-benzodioxol-5-yl)hex-4-yn-1-ol
CID 104809376
3-(2-methylpyrazol-3-yl)-1-pyridin-4-ylpropan-1-ol
CID 103005969
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)ethanol
CID 63893287
1-(7-bromo-1,3-benzodioxol-5-yl)-3-methylhexan-1-ol
CID 65150718
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005996
3-(2-methylpyrazol-3-yl)-1-(4-methylsulfonylphenyl)propan-1-ol
CID 103028007
1-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-chlorophenyl)ethanol
CID 63895393
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)butan-1-ol
CID 43566109
(7-bromo-1,3-benzodioxol-5-yl)-(4-methylcyclohexyl)methanol
CID 64749374

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The IUPAC name of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol (CID 103005945) is 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol.
What is the SMILES notation for 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The canonical SMILES for 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol is Cn1nccc1CCC(O)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The InChIKey is MJCGERGCFUGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17-10(4-5-16-17)2-3-12(18)9-6-11(15)14-13(7-9)19-8-20-14/h4-7,12,18H,2-3,8H2,1H3.
What are the key properties of 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol has a molecular weight of 339.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol is sourced from PubChem (CID 103005945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).