N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

C16H20FN3O2S — CID 84595452

IUPACN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
SMILESCC(NC1CCc2[nH]ncc2C1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C16H20FN3O2S/c1-10(11-3-6-16(14(17)8-11)23(2,21)22)19-13-4-5-15-12(7-13)9-18-20-15/h3,6,8-10,13,19H,4-5,7H2,1-2H3,(H,18,20)
InChIKeyOZDZQBVSDWDIMF-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.16
Rot. Bonds4

About N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine (PubChem CID 84595452) has the molecular formula C16H20FN3O2S and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
PubChem CID84595452
Molecular FormulaC16H20FN3O2S
Molecular Weight337.42 g/mol
Exact Mass337.13
IUPAC NameN-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
SMILESCC(NC1CCc2[nH]ncc2C1)c1ccc(S(C)(=O)=O)c(F)c1
InChIInChI=1S/C16H20FN3O2S/c1-10(11-3-6-16(14(17)8-11)23(2,21)22)19-13-4-5-15-12(7-13)9-18-20-15/h3,6,8-10,13,19H,4-5,7H2,1-2H3,(H,18,20)
InChIKeyOZDZQBVSDWDIMF-UHFFFAOYSA-N
XLogP2.16
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine?
The IUPAC name of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine (CID 84595452) is N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine.
What is the SMILES notation for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine?
The canonical SMILES for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine is CC(NC1CCc2[nH]ncc2C1)c1ccc(S(C)(=O)=O)c(F)c1.
What is the InChIKey of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine?
The InChIKey is OZDZQBVSDWDIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2S/c1-10(11-3-6-16(14(17)8-11)23(2,21)22)19-13-4-5-15-12(7-13)9-18-20-15/h3,6,8-10,13,19H,4-5,7H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine?
N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine has a molecular weight of 337.42 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methylsulfonylphenyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine is sourced from PubChem (CID 84595452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).