1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine

C16H22FN3S — CID 66072725

IUPAC1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
SMILESCCC(C)n1ccc(CC(N)CSc2cccc(F)c2)n1
InChIInChI=1S/C16H22FN3S/c1-3-12(2)20-8-7-15(19-20)10-14(18)11-21-16-6-4-5-13(17)9-16/h4-9,12,14H,3,10-11,18H2,1-2H3
InChIKeyCBWFXALTVPJRFD-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.66
Rot. Bonds7

About 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine

1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine (PubChem CID 66072725) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
PubChem CID66072725
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
SMILESCCC(C)n1ccc(CC(N)CSc2cccc(F)c2)n1
InChIInChI=1S/C16H22FN3S/c1-3-12(2)20-8-7-15(19-20)10-14(18)11-21-16-6-4-5-13(17)9-16/h4-9,12,14H,3,10-11,18H2,1-2H3
InChIKeyCBWFXALTVPJRFD-UHFFFAOYSA-N
XLogP3.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)sulfanyl-3-(1-propan-2-ylpyrazol-3-yl)propan-2-amine
CID 66160983
1-[3-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64777752
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 65135172
1-(1-butan-2-ylpyrazol-3-yl)-3-(2,4-difluorophenyl)propan-2-amine
CID 64779610
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-fluorophenyl)-N-methylethanamine
CID 64785858
(2R)-1-(3-fluorophenyl)sulfanylpropan-2-amine
CID 104889284
1-(1-butan-2-ylpyrazol-3-yl)-3-(2-chloro-4-fluorophenyl)propan-2-amine
CID 64777248
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(3-fluorophenyl)propan-1-amine
CID 64779066
2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-(3-fluorophenyl)propan-1-ol
CID 66057604
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876943
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine
CID 66072518
1-(3-fluorophenyl)sulfanyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 66071075

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine?
The IUPAC name of 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine (CID 66072725) is 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine is CCC(C)n1ccc(CC(N)CSc2cccc(F)c2)n1.
What is the InChIKey of 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine?
The InChIKey is CBWFXALTVPJRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-3-12(2)20-8-7-15(19-20)10-14(18)11-21-16-6-4-5-13(17)9-16/h4-9,12,14H,3,10-11,18H2,1-2H3.
What are the key properties of 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine?
1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine has a molecular weight of 307.44 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-ylpyrazol-3-yl)-3-(3-fluorophenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 66072725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).