N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine

C16H22FN3S — CID 66065121

IUPACN-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(F)cc1)c1cnn(CC)c1
InChIInChI=1S/C16H22FN3S/c1-3-9-18-16(13-10-19-20(4-2)11-13)12-21-15-7-5-14(17)6-8-15/h5-8,10-11,16,18H,3-4,9,12H2,1-2H3
InChIKeyXRPJPDOPPWIJAP-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.88
Rot. Bonds8

About N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine

N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine (PubChem CID 66065121) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
PubChem CID66065121
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC NameN-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1ccc(F)cc1)c1cnn(CC)c1
InChIInChI=1S/C16H22FN3S/c1-3-9-18-16(13-10-19-20(4-2)11-13)12-21-15-7-5-14(17)6-8-15/h5-8,10-11,16,18H,3-4,9,12H2,1-2H3
InChIKeyXRPJPDOPPWIJAP-UHFFFAOYSA-N
XLogP3.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-ethylpyrazol-4-yl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65135434
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-N-propylpropan-1-amine
CID 62731798
1-(1-ethylpyrazol-4-yl)-4,4,4-trifluoro-N-propylbutan-1-amine
CID 79964065
1-(1-ethylpyrazol-4-yl)-3-methylsulfanyl-N-propylpropan-1-amine
CID 105108864
1-(1-ethylpyrazol-4-yl)-3-methyl-N-propylpentan-1-amine
CID 115816153
1-(1-ethylpyrazol-4-yl)-N-propyloctan-1-amine
CID 115815894
N-[1-(1-ethylpyrazol-4-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 62330783
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine
CID 106462568
1-(1-ethylpyrazol-4-yl)-3-phenylsulfanyl-N-propylpropan-2-amine
CID 65143155
N-[2-tert-butylsulfanyl-1-(1-propylpyrazol-4-yl)ethyl]propan-1-amine
CID 65132582
1-(4-fluorophenyl)sulfanyl-3-methyl-N-propylpentan-2-amine
CID 79446165
N-ethyl-1-(1-ethylpyrazol-4-yl)-2-propan-2-ylsulfanylethanamine
CID 65132015

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine (CID 66065121) is N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine is CCCNC(CSc1ccc(F)cc1)c1cnn(CC)c1.
What is the InChIKey of N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
The InChIKey is XRPJPDOPPWIJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-3-9-18-16(13-10-19-20(4-2)11-13)12-21-15-7-5-14(17)6-8-15/h5-8,10-11,16,18H,3-4,9,12H2,1-2H3.
What are the key properties of N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine?
N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine has a molecular weight of 307.44 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 66065121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).