1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole

C18H19N3S — CID 52503676

IUPAC1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole
SMILESc1ccc(-n2ccc(CN3CCC[C@H]3c3ccsc3)n2)cc1
InChIInChI=1S/C18H19N3S/c1-2-5-17(6-3-1)21-11-8-16(19-21)13-20-10-4-7-18(20)15-9-12-22-14-15/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13H2/t18-/m0/s1
InChIKeyJIUYFLNNCJJZHJ-SFHVURJKSA-N
MW309.44 g/mol
LogP4.27
Rot. Bonds4

About 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole

1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole (PubChem CID 52503676) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole
PubChem CID52503676
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole
SMILESc1ccc(-n2ccc(CN3CCC[C@H]3c3ccsc3)n2)cc1
InChIInChI=1S/C18H19N3S/c1-2-5-17(6-3-1)21-11-8-16(19-21)13-20-10-4-7-18(20)15-9-12-22-14-15/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13H2/t18-/m0/s1
InChIKeyJIUYFLNNCJJZHJ-SFHVURJKSA-N
XLogP4.27
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole?
The IUPAC name of 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole (CID 52503676) is 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole?
The canonical SMILES for 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole is c1ccc(-n2ccc(CN3CCC[C@H]3c3ccsc3)n2)cc1.
What is the InChIKey of 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole?
The InChIKey is JIUYFLNNCJJZHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-5-17(6-3-1)21-11-8-16(19-21)13-20-10-4-7-18(20)15-9-12-22-14-15/h1-3,5-6,8-9,11-12,14,18H,4,7,10,13H2/t18-/m0/s1.
What are the key properties of 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole?
1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole has a molecular weight of 309.44 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[[(2S)-2-thiophen-3-ylpyrrolidin-1-yl]methyl]pyrazole is sourced from PubChem (CID 52503676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).