(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide

C14H23N3O2S — CID 125449991

IUPAC(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[C@H]1CCCN1
InChIInChI=1S/C14H23N3O2S/c1-10-14(8-12-4-3-6-15-12)11(2)17(16-10)13-5-7-20(18,19)9-13/h12-13,15H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyOTACIKJLPNOEKX-OLZOCXBDSA-N
MW297.42 g/mol
LogP1.15
Rot. Bonds3

About (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 125449991) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID125449991
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[C@H]1CCCN1
InChIInChI=1S/C14H23N3O2S/c1-10-14(8-12-4-3-6-15-12)11(2)17(16-10)13-5-7-20(18,19)9-13/h12-13,15H,3-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyOTACIKJLPNOEKX-OLZOCXBDSA-N
XLogP1.15
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide with MolForge

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Related Compounds

N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]hydroxylamine
CID 82685721
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]cyclobutanamine
CID 62416706
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792
3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16789231
2-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79219842
(3S)-3-(4-iodo-3,5-dimethylpyrazol-1-yl)thiolane 1,1-dioxide
CID 97161027
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]prop-2-en-1-amine
CID 43406611
3-(5-chloro-4-ethyl-3-methylpyrazol-1-yl)thiolane 1,1-dioxide
CID 66021750
methyl 3-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-methylpropanoate
CID 65296313
ethyl N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]carbamate
CID 99975776
3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
CID 9319701
3-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methylamino]-2-methylpropan-1-ol
CID 65034275

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide (CID 125449991) is (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C[C@H]1CCCN1.
What is the InChIKey of (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is OTACIKJLPNOEKX-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10-14(8-12-4-3-6-15-12)11(2)17(16-10)13-5-7-20(18,19)9-13/h12-13,15H,3-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 297.42 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3,5-dimethyl-4-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 125449991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).