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

C17H23N3O3 — CID 111421908

IUPAC1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23N3O3/c1-11(2)14(21)10-18-8-13-9-19-20-17(13)12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,9,11,14,18,21H,5-6,8,10H2,1-2H3,(H,19,20)
InChIKeyDLHUQXCRPYNSLN-UHFFFAOYSA-N
MW317.39 g/mol
LogP1.95
Rot. Bonds6

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

1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol (PubChem CID 111421908) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol.

Molecular Properties

Compound Name1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol
PubChem CID111421908
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol
SMILESCC(C)C(O)CNCc1cn[nH]c1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23N3O3/c1-11(2)14(21)10-18-8-13-9-19-20-17(13)12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,9,11,14,18,21H,5-6,8,10H2,1-2H3,(H,19,20)
InChIKeyDLHUQXCRPYNSLN-UHFFFAOYSA-N
XLogP1.95
TPSA79.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol with MolForge

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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
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
4-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]butan-2-ol
CID 111336603
3-methyl-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methylamino]butan-2-ol
CID 111422008
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-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 154747551
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-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propan-2-ol
CID 3969875
N-[[5-(3,4-dichlorophenyl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 79484850
(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
2-methyl-N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 17461528
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol?
The IUPAC name of 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol (CID 111421908) is 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol.
What is the SMILES notation for 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol?
The canonical SMILES for 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol is CC(C)C(O)CNCc1cn[nH]c1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol?
The InChIKey is DLHUQXCRPYNSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11(2)14(21)10-18-8-13-9-19-20-17(13)12-3-4-15-16(7-12)23-6-5-22-15/h3-4,7,9,11,14,18,21H,5-6,8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol?
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol has a molecular weight of 317.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]-3-methylbutan-2-ol is sourced from PubChem (CID 111421908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).