1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine

C14H14F3N3O2 — CID 117498682

IUPAC1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine
SMILESCn1ncc(-c2ccc(C(F)(F)F)c3c2OCCCO3)c1N
InChIInChI=1S/C14H14F3N3O2/c1-20-13(18)9(7-19-20)8-3-4-10(14(15,16)17)12-11(8)21-5-2-6-22-12/h3-4,7H,2,5-6,18H2,1H3
InChIKeyAUEGNUGDHKLQTO-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.85
Rot. Bonds1

About 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine

1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine (PubChem CID 117498682) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine
PubChem CID117498682
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine
SMILESCn1ncc(-c2ccc(C(F)(F)F)c3c2OCCCO3)c1N
InChIInChI=1S/C14H14F3N3O2/c1-20-13(18)9(7-19-20)8-3-4-10(14(15,16)17)12-11(8)21-5-2-6-22-12/h3-4,7H,2,5-6,18H2,1H3
InChIKeyAUEGNUGDHKLQTO-UHFFFAOYSA-N
XLogP2.85
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-5-amine
CID 117482121
1-methyl-3-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]pyrazol-5-amine
CID 117482129
4-(3,4-dihydro-2H-chromen-8-yl)-1-methylpyrazol-5-amine
CID 117330819
5-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]-1H-pyrazol-3-amine
CID 117482126
4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine
CID 117412217
4-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117401092
4-[2-chloro-4-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 117441268
4-(1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117309116
2-methyl-1-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]propan-2-amine
CID 117467237
4-(5-fluoro-2-piperidin-1-ylphenyl)-1-methylpyrazol-5-amine
CID 117438509
4-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-1-methylpyrazol-5-amine
CID 115112521
2-(5-amino-1-methylpyrazol-4-yl)-5-fluorophenol
CID 117295558

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine?
The IUPAC name of 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine (CID 117498682) is 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine is Cn1ncc(-c2ccc(C(F)(F)F)c3c2OCCCO3)c1N.
What is the InChIKey of 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine?
The InChIKey is AUEGNUGDHKLQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-20-13(18)9(7-19-20)8-3-4-10(14(15,16)17)12-11(8)21-5-2-6-22-12/h3-4,7H,2,5-6,18H2,1H3.
What are the key properties of 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine?
1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine has a molecular weight of 313.28 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine is sourced from PubChem (CID 117498682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).