1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol

C16H20N2O3 — CID 103006160

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O3/c1-18-13(7-8-17-18)4-5-14(19)12-3-6-15-16(11-12)21-10-2-9-20-15/h3,6-8,11,14,19H,2,4-5,9-10H2,1H3
InChIKeyRGEYBDONYPFRPU-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.25
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol (PubChem CID 103006160) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
PubChem CID103006160
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
SMILESCn1nccc1CCC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O3/c1-18-13(7-8-17-18)4-5-14(19)12-3-6-15-16(11-12)21-10-2-9-20-15/h3,6-8,11,14,19H,2,4-5,9-10H2,1H3
InChIKeyRGEYBDONYPFRPU-UHFFFAOYSA-N
XLogP2.25
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.25
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylimidazol-2-yl)propan-1-ol
CID 114529055
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
CID 105094348
1-(4-chlorophenyl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005996
3-(2-methylpyrazol-3-yl)-1-pyridin-4-ylpropan-1-ol
CID 103005969
1-(7-bromo-1,3-benzodioxol-5-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103005945
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(furan-2-yl)propan-1-ol
CID 105094293
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-hydroxybutanenitrile
CID 82082719
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol (CID 103006160) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol is Cn1nccc1CCC(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
The InChIKey is RGEYBDONYPFRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18-13(7-8-17-18)4-5-14(19)12-3-6-15-16(11-12)21-10-2-9-20-15/h3,6-8,11,14,19H,2,4-5,9-10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol has a molecular weight of 288.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol is sourced from PubChem (CID 103006160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).