1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

C15H19N3O2S — CID 134713544

IUPAC1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C15H19N3O2S/c1-10-4-13(17-16-10)6-12-7-18(8-14(12)19)15(20)5-11-2-3-21-9-11/h2-4,9,12,14,19H,5-8H2,1H3,(H,16,17)/t12-,14+/m1/s1
InChIKeyJKVGGAAQDRMPBX-OCCSQVGLSA-N
MW305.40 g/mol
LogP1.38
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 134713544) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID134713544
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCc1cc(C[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]2O)n[nH]1
InChIInChI=1S/C15H19N3O2S/c1-10-4-13(17-16-10)6-12-7-18(8-14(12)19)15(20)5-11-2-3-21-9-11/h2-4,9,12,14,19H,5-8H2,1H3,(H,16,17)/t12-,14+/m1/s1
InChIKeyJKVGGAAQDRMPBX-OCCSQVGLSA-N
XLogP1.38
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 134700633
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone
CID 134708972
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 135087970
1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 134710379
1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 135112508
3-(4-chlorophenyl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134703886
1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 134698628
2-(1,2-benzoxazol-3-yl)-1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 155509241
2-(2-chlorophenoxy)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 134709106
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-hydroxy-2-pyridinyl)methanone
CID 135103031
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 135115981
3-(3,5-dimethylpyrazol-1-yl)-1-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 134697124

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 134713544) is 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is Cc1cc(C[C@@H]2CN(C(=O)Cc3ccsc3)C[C@@H]2O)n[nH]1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is JKVGGAAQDRMPBX-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-4-13(17-16-10)6-12-7-18(8-14(12)19)15(20)5-11-2-3-21-9-11/h2-4,9,12,14,19H,5-8H2,1H3,(H,16,17)/t12-,14+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 305.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 134713544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).