1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine

C13H12F3N3O2 — CID 117482129

IUPAC1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(C(F)(F)F)c3c2OCCO3)cc1N
InChIInChI=1S/C13H12F3N3O2/c1-19-10(17)6-9(18-19)7-2-3-8(13(14,15)16)12-11(7)20-4-5-21-12/h2-3,6H,4-5,17H2,1H3
InChIKeyOKXIRMLWXJBDRP-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.46
Rot. Bonds1

About 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine

1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine (PubChem CID 117482129) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
PubChem CID117482129
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Name1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(C(F)(F)F)c3c2OCCO3)cc1N
InChIInChI=1S/C13H12F3N3O2/c1-19-10(17)6-9(18-19)7-2-3-8(13(14,15)16)12-11(7)20-4-5-21-12/h2-3,6H,4-5,17H2,1H3
InChIKeyOKXIRMLWXJBDRP-UHFFFAOYSA-N
XLogP2.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine?
The IUPAC name of 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine (CID 117482129) is 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine is Cn1nc(-c2ccc(C(F)(F)F)c3c2OCCO3)cc1N.
What is the InChIKey of 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine?
The InChIKey is OKXIRMLWXJBDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-19-10(17)6-9(18-19)7-2-3-8(13(14,15)16)12-11(7)20-4-5-21-12/h2-3,6H,4-5,17H2,1H3.
What are the key properties of 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine?
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine has a molecular weight of 299.25 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine is sourced from PubChem (CID 117482129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).