1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine

C15H19BrFN3S — CID 66070154

IUPAC1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)CSc1ccc(F)cc1
InChIInChI=1S/C15H19BrFN3S/c1-3-20-14(15(16)10(2)19-20)8-12(18)9-21-13-6-4-11(17)5-7-13/h4-7,12H,3,8-9,18H2,1-2H3
InChIKeyPCRCGOAHMCIKIW-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.78
Rot. Bonds6

About 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine

1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine (PubChem CID 66070154) has the molecular formula C15H19BrFN3S and a molecular weight of 372.31 g/mol. Its IUPAC name is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
PubChem CID66070154
Molecular FormulaC15H19BrFN3S
Molecular Weight372.31 g/mol
Exact Mass371.05
IUPAC Name1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine
SMILESCCn1nc(C)c(Br)c1CC(N)CSc1ccc(F)cc1
InChIInChI=1S/C15H19BrFN3S/c1-3-20-14(15(16)10(2)19-20)8-12(18)9-21-13-6-4-11(17)5-7-13/h4-7,12H,3,8-9,18H2,1-2H3
InChIKeyPCRCGOAHMCIKIW-UHFFFAOYSA-N
XLogP3.78
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The IUPAC name of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine (CID 66070154) is 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine.
What is the SMILES notation for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The canonical SMILES for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine is CCn1nc(C)c(Br)c1CC(N)CSc1ccc(F)cc1.
What is the InChIKey of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
The InChIKey is PCRCGOAHMCIKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3S/c1-3-20-14(15(16)10(2)19-20)8-12(18)9-21-13-6-4-11(17)5-7-13/h4-7,12H,3,8-9,18H2,1-2H3.
What are the key properties of 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine?
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine has a molecular weight of 372.31 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-(4-fluorophenyl)sulfanylpropan-2-amine is sourced from PubChem (CID 66070154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).