1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol

C14H16N2O3 — CID 103006036

IUPAC1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H16N2O3/c1-16-8-10(7-15-16)2-4-12(17)11-3-5-13-14(6-11)19-9-18-13/h3,5-8,12,17H,2,4,9H2,1H3
InChIKeyOHEAQYKGUHJATN-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.82
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol

1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (PubChem CID 103006036) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
PubChem CID103006036
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C14H16N2O3/c1-16-8-10(7-15-16)2-4-12(17)11-3-5-13-14(6-11)19-9-18-13/h3,5-8,12,17H,2,4,9H2,1H3
InChIKeyOHEAQYKGUHJATN-UHFFFAOYSA-N
XLogP1.82
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.82
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-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006159
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 94032091
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103005986
(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
1-(5-bromofuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103005951

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (CID 103006036) is 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is Cn1cc(CCC(O)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The InChIKey is OHEAQYKGUHJATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-8-10(7-15-16)2-4-12(17)11-3-5-13-14(6-11)19-9-18-13/h3,5-8,12,17H,2,4,9H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol has a molecular weight of 260.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is sourced from PubChem (CID 103006036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).