5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole

C12H16N4O2S2 — CID 125014855

IUPAC5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cncs2)C1
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)11-5-14-15-12(11)9-2-3-16(6-9)7-10-4-13-8-19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyWPJYMILJRULRCO-SECBINFHSA-N
MW312.42 g/mol
LogP1.26
Rot. Bonds4

About 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole

5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole (PubChem CID 125014855) has the molecular formula C12H16N4O2S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
PubChem CID125014855
Molecular FormulaC12H16N4O2S2
Molecular Weight312.42 g/mol
Exact Mass312.07
IUPAC Name5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
SMILESCS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cncs2)C1
InChIInChI=1S/C12H16N4O2S2/c1-20(17,18)11-5-14-15-12(11)9-2-3-16(6-9)7-10-4-13-8-19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyWPJYMILJRULRCO-SECBINFHSA-N
XLogP1.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-1-ethylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124641326
5-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244850
5-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 125025175
5-(1-ethylsulfonylpyrrolidin-3-yl)-4-methylsulfonyl-1H-pyrazole
CID 110106115
1,4-dimethyl-5-[[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]pyrazole
CID 124981858
4-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1,3-thiazole
CID 124951938
4-methylsulfonyl-5-[(3R)-1-(oxan-4-yl)pyrrolidin-3-yl]-1H-pyrazole
CID 124991874
5-[(3S)-1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 124942882
5-[1-(1-benzofuran-2-ylmethyl)pyrrolidin-3-yl]-4-methylsulfonyl-1H-pyrazole
CID 127244886
(3S)-1-(1H-imidazol-5-ylmethyl)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 125003717
4-methylsulfonyl-5-[(3S)-1-pentan-3-ylpyrrolidin-3-yl]-1H-pyrazole
CID 125006037
5-[[(3S)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 125012821

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The IUPAC name of 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole (CID 125014855) is 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole.
What is the SMILES notation for 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The canonical SMILES for 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole is CS(=O)(=O)c1cn[nH]c1[C@@H]1CCN(Cc2cncs2)C1.
What is the InChIKey of 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is WPJYMILJRULRCO-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N4O2S2/c1-20(17,18)11-5-14-15-12(11)9-2-3-16(6-9)7-10-4-13-8-19-10/h4-5,8-9H,2-3,6-7H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole?
5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 312.42 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 125014855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).