N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine

C15H20FN3S — CID 71855436

IUPACN-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine
SMILESCCn1cc(CNCc2ccc(F)cc2CSC)cn1
InChIInChI=1S/C15H20FN3S/c1-3-19-10-12(8-18-19)7-17-9-13-4-5-15(16)6-14(13)11-20-2/h4-6,8,10,17H,3,7,9,11H2,1-2H3
InChIKeyQELHRHPSSPBDQD-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.19
Rot. Bonds7

About N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine

N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine (PubChem CID 71855436) has the molecular formula C15H20FN3S and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine
PubChem CID71855436
Molecular FormulaC15H20FN3S
Molecular Weight293.41 g/mol
Exact Mass293.14
IUPAC NameN-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine
SMILESCCn1cc(CNCc2ccc(F)cc2CSC)cn1
InChIInChI=1S/C15H20FN3S/c1-3-19-10-12(8-18-19)7-17-9-13-4-5-15(16)6-14(13)11-20-2/h4-6,8,10,17H,3,7,9,11H2,1-2H3
InChIKeyQELHRHPSSPBDQD-UHFFFAOYSA-N
XLogP3.19
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine (CID 71855436) is N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine is CCn1cc(CNCc2ccc(F)cc2CSC)cn1.
What is the InChIKey of N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine?
The InChIKey is QELHRHPSSPBDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3S/c1-3-19-10-12(8-18-19)7-17-9-13-4-5-15(16)6-14(13)11-20-2/h4-6,8,10,17H,3,7,9,11H2,1-2H3.
What are the key properties of N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine?
N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine has a molecular weight of 293.41 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrazol-4-yl)methyl]-1-[4-fluoro-2-(methylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 71855436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).