1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine

C14H18FN3S — CID 55260779

IUPAC1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine
SMILESCc1cc(Sc2ccc(CC(C)N)cc2F)n(C)n1
InChIInChI=1S/C14H18FN3S/c1-9(16)6-11-4-5-13(12(15)8-11)19-14-7-10(2)17-18(14)3/h4-5,7-9H,6,16H2,1-3H3
InChIKeyZXPQKPRXJVBDLS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.91
Rot. Bonds4

About 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine

1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine (PubChem CID 55260779) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine.

Molecular Properties

Compound Name1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine
PubChem CID55260779
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC Name1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine
SMILESCc1cc(Sc2ccc(CC(C)N)cc2F)n(C)n1
InChIInChI=1S/C14H18FN3S/c1-9(16)6-11-4-5-13(12(15)8-11)19-14-7-10(2)17-18(14)3/h4-5,7-9H,6,16H2,1-3H3
InChIKeyZXPQKPRXJVBDLS-UHFFFAOYSA-N
XLogP2.91
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine?
The IUPAC name of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine (CID 55260779) is 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine.
What is the SMILES notation for 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine?
The canonical SMILES for 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine is Cc1cc(Sc2ccc(CC(C)N)cc2F)n(C)n1.
What is the InChIKey of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine?
The InChIKey is ZXPQKPRXJVBDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-9(16)6-11-4-5-13(12(15)8-11)19-14-7-10(2)17-18(14)3/h4-5,7-9H,6,16H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine?
1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine has a molecular weight of 279.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylpyrazol-3-yl)sulfanyl-3-fluorophenyl]propan-2-amine is sourced from PubChem (CID 55260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).