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

C16H20N2O3 — CID 103006159

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H20N2O3/c1-18-11-12(10-17-18)3-5-14(19)13-4-6-15-16(9-13)21-8-2-7-20-15/h4,6,9-11,14,19H,2-3,5,7-8H2,1H3
InChIKeySARPMMVNNQATFR-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.25
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (PubChem CID 103006159) 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-(1-methylpyrazol-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
PubChem CID103006159
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
SMILESCn1cc(CCC(O)c2ccc3c(c2)OCCCO3)cn1
InChIInChI=1S/C16H20N2O3/c1-18-11-12(10-17-18)3-5-14(19)13-4-6-15-16(9-13)21-8-2-7-20-15/h4,6,9-11,14,19H,2-3,5,7-8H2,1H3
InChIKeySARPMMVNNQATFR-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-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethanol
CID 94032091
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(2-methylpyrazol-3-yl)propan-1-ol
CID 103006160
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(1-methylpyrazol-4-yl)methanol
CID 63894860
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 80683784
1-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103005986
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80685838
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pyridin-2-ylpropan-1-ol
CID 105094348
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-phenylpropan-1-ol
CID 64513516

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol (CID 103006159) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol is Cn1cc(CCC(O)c2ccc3c(c2)OCCCO3)cn1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
The InChIKey is SARPMMVNNQATFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-18-11-12(10-17-18)3-5-14(19)13-4-6-15-16(9-13)21-8-2-7-20-15/h4,6,9-11,14,19H,2-3,5,7-8H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(1-methylpyrazol-4-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-(1-methylpyrazol-4-yl)propan-1-ol is sourced from PubChem (CID 103006159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).