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

C15H18FN3OS — CID 43787749

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(NC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C15H18FN3OS/c1-20-7-6-19-10-11(9-17-19)18-14-5-8-21-15-12(14)3-2-4-13(15)16/h2-4,9-10,14,18H,5-8H2,1H3
InChIKeyHLYMVSFLYJQJCE-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.32
Rot. Bonds5

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

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine (PubChem CID 43787749) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine
PubChem CID43787749
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine
SMILESCOCCn1cc(NC2CCSc3c(F)cccc32)cn1
InChIInChI=1S/C15H18FN3OS/c1-20-7-6-19-10-11(9-17-19)18-14-5-8-21-15-12(14)3-2-4-13(15)16/h2-4,9-10,14,18H,5-8H2,1H3
InChIKeyHLYMVSFLYJQJCE-UHFFFAOYSA-N
XLogP3.32
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine (CID 43787749) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine is COCCn1cc(NC2CCSc3c(F)cccc32)cn1.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine?
The InChIKey is HLYMVSFLYJQJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-20-7-6-19-10-11(9-17-19)18-14-5-8-21-15-12(14)3-2-4-13(15)16/h2-4,9-10,14,18H,5-8H2,1H3.
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine has a molecular weight of 307.39 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-(2-methoxyethyl)pyrazol-4-amine is sourced from PubChem (CID 43787749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).