1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine

C14H16FN3S — CID 43777018

IUPAC1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
SMILESCCn1cc(NC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C14H16FN3S/c1-2-18-9-10(8-16-18)17-13-6-7-19-14-11(13)4-3-5-12(14)15/h3-5,8-9,13,17H,2,6-7H2,1H3
InChIKeyRLEAZCQMQNSZFE-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.69
Rot. Bonds3

About 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine

1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine (PubChem CID 43777018) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
PubChem CID43777018
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine
SMILESCCn1cc(NC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C14H16FN3S/c1-2-18-9-10(8-16-18)17-13-6-7-19-14-11(13)4-3-5-12(14)15/h3-5,8-9,13,17H,2,6-7H2,1H3
InChIKeyRLEAZCQMQNSZFE-UHFFFAOYSA-N
XLogP3.69
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}tetrahydro-2H-thiopyran-4-amine
CID 50961201
n-(4-Fluorobenzyl)-1-propyl-1h-pyrazol-4-amine
CID 71846203
1-[1-(4-Fluorophenyl)ethyl]pyrazol-4-amine
CID 135304806
(2S)-2-(2,6-difluorophenyl)-3-(1-piperidin-3-ylpyrazol-4-yl)-2H-1,3-thiazol-5-amine
CID 141313388
2-(2,6-difluorophenyl)-3-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2H-1,3-thiazol-5-amine
CID 141313403
(2R)-2-(2,6-difluorophenyl)-3-(1-piperidin-3-ylpyrazol-4-yl)-2H-1,3-thiazol-5-amine
CID 141313433
2-(2,6-difluorophenyl)-3-[1-(2-piperidin-1-ylethyl)pyrazol-4-yl]-2H-1,3-thiazol-5-amine
CID 141313447
2-(2,6-difluorophenyl)-3-(1-methyl-5-piperidin-4-ylpyrazol-4-yl)-2H-1,3-thiazol-5-amine
CID 141313459
N-[(4-fluorophenyl)methyl]-N-(1-piperidin-4-ylpyrazol-4-yl)propane-1-sulfonamide
CID 141754622
1-[(4-fluorophenyl)methyl]-N-methylpyrazol-4-amine
CID 150418601
1-[1-(2,4-Difluorophenyl)ethyl]pyrazol-4-amine
CID 156248250
1-[1-(4-fluorophenyl)ethyl]-N-methylpyrazol-4-amine
CID 166958253

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
The IUPAC name of 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine (CID 43777018) is 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine.
What is the SMILES notation for 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
The canonical SMILES for 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine is CCn1cc(NC2CCSc3c(F)cccc32)cn1.
What is the InChIKey of 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
The InChIKey is RLEAZCQMQNSZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-2-18-9-10(8-16-18)17-13-6-7-19-14-11(13)4-3-5-12(14)15/h3-5,8-9,13,17H,2,6-7H2,1H3.
What are the key properties of 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine?
1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine has a molecular weight of 277.37 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)pyrazol-4-amine is sourced from PubChem (CID 43777018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).