N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine

C13H14FN3O2S — CID 43534720

IUPACN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCS(=O)(=O)c3ccc(F)cc32)cn1
InChIInChI=1S/C13H14FN3O2S/c1-17-8-10(7-15-17)16-12-4-5-20(18,19)13-3-2-9(14)6-11(12)13/h2-3,6-8,12,16H,4-5H2,1H3
InChIKeyJZNBGEJVVTXDPT-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.89
Rot. Bonds2

About N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine

N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine (PubChem CID 43534720) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine.

Molecular Properties

Compound NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
PubChem CID43534720
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC NameN-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine
SMILESCn1cc(NC2CCS(=O)(=O)c3ccc(F)cc32)cn1
InChIInChI=1S/C13H14FN3O2S/c1-17-8-10(7-15-17)16-12-4-5-20(18,19)13-3-2-9(14)6-11(12)13/h2-3,6-8,12,16H,4-5H2,1H3
InChIKeyJZNBGEJVVTXDPT-UHFFFAOYSA-N
XLogP1.89
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine with MolForge

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Related Compounds

N-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]ethanesulfonamide
CID 19582329
1-(4-methylpyrazol-1-yl)-N-[(4-methylsulfonylphenyl)methyl]propan-2-amine
CID 53570963
2-(4-methylpyrazol-1-yl)-N-[(4-methylsulfonylphenyl)methyl]ethanamine
CID 53614847
4-fluoro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]benzenesulfonamide
CID 4572738
N-[1-(2,2-difluoroethyl)pyrazol-4-yl]-4-fluoro-2-methylbenzenesulfonamide
CID 56805890
(1S)-1-(3-fluoro-4-methylsulfonylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 97230408
N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-4-methylbenzenesulfonamide
CID 22202037
N-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-2-methylsulfonylaniline
CID 71656466
1-[(4-Methylsulfonylphenyl)methyl]-3-(trifluoromethyl)pyrazol-4-amine
CID 118678604
1-[1-(3-Ethylsulfonylphenyl)-4,4-difluorobutyl]pyrazole
CID 141189286
N-[(4-fluorophenyl)methyl]-N-(1-piperidin-4-ylpyrazol-4-yl)propane-1-sulfonamide
CID 141754622
N-[(2,5-difluorophenyl)methyl]-1-(2-methylsulfonylphenyl)pyrazol-4-amine
CID 154980084

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
The IUPAC name of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine (CID 43534720) is N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine.
What is the SMILES notation for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
The canonical SMILES for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine is Cn1cc(NC2CCS(=O)(=O)c3ccc(F)cc32)cn1.
What is the InChIKey of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
The InChIKey is JZNBGEJVVTXDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-17-8-10(7-15-17)16-12-4-5-20(18,19)13-3-2-9(14)6-11(12)13/h2-3,6-8,12,16H,4-5H2,1H3.
What are the key properties of N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine?
N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine has a molecular weight of 295.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-methylpyrazol-4-amine is sourced from PubChem (CID 43534720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).