4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol

C16H21N3O3 — CID 111336603

IUPAC4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O3/c1-11(20)4-5-17-9-13-10-18-19-16(13)12-2-3-14-15(8-12)22-7-6-21-14/h2-3,8,10-11,17,20H,4-7,9H2,1H3,(H,18,19)
InChIKeyHFGJWHFSEKLPLD-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.71
Rot. Bonds6

About 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol

4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol (PubChem CID 111336603) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol.

Molecular Properties

Compound Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
PubChem CID111336603
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
SMILESCC(O)CCNCc1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H21N3O3/c1-11(20)4-5-17-9-13-10-18-19-16(13)12-2-3-14-15(8-12)22-7-6-21-14/h2-3,8,10-11,17,20H,4-7,9H2,1H3,(H,18,19)
InChIKeyHFGJWHFSEKLPLD-UHFFFAOYSA-N
XLogP1.71
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 110905460
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol
CID 111421908
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[4-(1H-pyrazol-5-yl)phenyl]methanamine
CID 166205024
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95977930
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
CID 28734589
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663510
(1R,2S)-1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-2,3-dihydro-1H-inden-2-ol
CID 52806524
N'-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 56814850
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-3-(2-fluorophenoxy)propan-1-amine
CID 47052274

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol?
The IUPAC name of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol (CID 111336603) is 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol.
What is the SMILES notation for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol?
The canonical SMILES for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol is CC(O)CCNCc1cn[nH]c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol?
The InChIKey is HFGJWHFSEKLPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(20)4-5-17-9-13-10-18-19-16(13)12-2-3-14-15(8-12)22-7-6-21-14/h2-3,8,10-11,17,20H,4-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol?
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol has a molecular weight of 303.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol is sourced from PubChem (CID 111336603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).