1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine

C18H17N3O2 — CID 110452856

IUPAC1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine
SMILESc1ccc(Cn2cc(Nc3ccc4c(c3)OCCO4)cn2)cc1
InChIInChI=1S/C18H17N3O2/c1-2-4-14(5-3-1)12-21-13-16(11-19-21)20-15-6-7-17-18(10-15)23-9-8-22-17/h1-7,10-11,13,20H,8-9,12H2
InChIKeyKFXDGNWWHGTAOE-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.45
Rot. Bonds4

About 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine

1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine (PubChem CID 110452856) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine
PubChem CID110452856
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine
SMILESc1ccc(Cn2cc(Nc3ccc4c(c3)OCCO4)cn2)cc1
InChIInChI=1S/C18H17N3O2/c1-2-4-14(5-3-1)12-21-13-16(11-19-21)20-15-6-7-17-18(10-15)23-9-8-22-17/h1-7,10-11,13,20H,8-9,12H2
InChIKeyKFXDGNWWHGTAOE-UHFFFAOYSA-N
XLogP3.45
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-2-carboxamide
CID 109187949
N-(1-benzylpyrazol-4-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanamide
CID 55948346
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17375236
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(2-phenylethyl)pyridine-2-carboxamide
CID 109191832
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-4-amine
CID 118997215
N-(1-benzylpyrazol-4-yl)pyridin-2-amine
CID 82537528
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109194885
1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
CID 46451156
1-benzyl-N-(2-fluoroethyl)pyrazol-4-amine
CID 130992839
1-benzyl-N-cyclohexylpyrazol-4-amine
CID 54866244
1-benzyl-N-cycloheptylpyrazol-4-amine
CID 60931271
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55741600

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine?
The IUPAC name of 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine (CID 110452856) is 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine.
What is the SMILES notation for 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine?
The canonical SMILES for 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine is c1ccc(Cn2cc(Nc3ccc4c(c3)OCCO4)cn2)cc1.
What is the InChIKey of 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine?
The InChIKey is KFXDGNWWHGTAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-2-4-14(5-3-1)12-21-13-16(11-19-21)20-15-6-7-17-18(10-15)23-9-8-22-17/h1-7,10-11,13,20H,8-9,12H2.
What are the key properties of 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine?
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine has a molecular weight of 307.35 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine is sourced from PubChem (CID 110452856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).