4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine

C13H14FN3O2 — CID 117412217

IUPAC4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine
SMILESCn1ncc(-c2cc(F)c3c(c2)OCCCO3)c1N
InChIInChI=1S/C13H14FN3O2/c1-17-13(15)9(7-16-17)8-5-10(14)12-11(6-8)18-3-2-4-19-12/h5-7H,2-4,15H2,1H3
InChIKeyCCUXZUYCRHSPPX-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.97
Rot. Bonds1

About 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine

4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine (PubChem CID 117412217) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine
PubChem CID117412217
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine
SMILESCn1ncc(-c2cc(F)c3c(c2)OCCCO3)c1N
InChIInChI=1S/C13H14FN3O2/c1-17-13(15)9(7-16-17)8-5-10(14)12-11(6-8)18-3-2-4-19-12/h5-7H,2-4,15H2,1H3
InChIKeyCCUXZUYCRHSPPX-UHFFFAOYSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-amino-1-methylpyrazol-4-yl)-3-fluorobenzene-1,2-diol
CID 117319162
4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazol-5-amine
CID 117344229
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-hydroxybenzoic acid
CID 117380458
4-(3-bromo-4,5-difluorophenyl)-1-methylpyrazol-5-amine
CID 117464596
4-[3-(dimethylamino)-4-fluorophenyl]-1-methylpyrazol-5-amine
CID 115112491
4-(3-chloro-5-fluoro-4-methylphenyl)-1-methylpyrazol-5-amine
CID 117351877
4-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117416685
1-methyl-4-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]pyrazol-5-amine
CID 117498682
4-(4-bromo-3-fluorophenyl)-1-methylpyrazol-5-amine
CID 117428222
5-(5-amino-1-methylpyrazol-4-yl)-3-fluoro-2-methylbenzoic acid
CID 117375453
4-(3,4-dihydro-2H-chromen-8-yl)-1-methylpyrazol-5-amine
CID 117330819
4-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)-1-methylpyrazol-5-amine
CID 117412665

Frequently Asked Questions

What is the IUPAC name of 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine?
The IUPAC name of 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine (CID 117412217) is 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine.
What is the SMILES notation for 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine?
The canonical SMILES for 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine is Cn1ncc(-c2cc(F)c3c(c2)OCCCO3)c1N.
What is the InChIKey of 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine?
The InChIKey is CCUXZUYCRHSPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-17-13(15)9(7-16-17)8-5-10(14)12-11(6-8)18-3-2-4-19-12/h5-7H,2-4,15H2,1H3.
What are the key properties of 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine?
4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine has a molecular weight of 263.27 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-methylpyrazol-5-amine is sourced from PubChem (CID 117412217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).