4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole

C16H21N3O3S — CID 92628820

IUPAC4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole
SMILESCOc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C16H21N3O3S/c1-11-16(12(2)18-17-11)23(20,21)19-10-6-8-14(19)13-7-4-5-9-15(13)22-3/h4-5,7,9,14H,6,8,10H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyNXTUSVKMHBTGDW-AWEZNQCLSA-N
MW335.43 g/mol
LogP2.56
Rot. Bonds4

About 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole

4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole (PubChem CID 92628820) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole.

Molecular Properties

Compound Name4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole
PubChem CID92628820
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole
SMILESCOc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1c(C)n[nH]c1C
InChIInChI=1S/C16H21N3O3S/c1-11-16(12(2)18-17-11)23(20,21)19-10-6-8-14(19)13-7-4-5-9-15(13)22-3/h4-5,7,9,14H,6,8,10H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyNXTUSVKMHBTGDW-AWEZNQCLSA-N
XLogP2.56
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2-(2-methoxyphenyl)piperazine
CID 120763175
(2R)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 124500770
(2S)-2-(2-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 124500797
4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-1-(oxan-4-yl)pyrazole
CID 99633642
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanamine
CID 63765626
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]cyclopentan-1-ol
CID 79539460
(2R)-1-(3,4-dimethoxyphenyl)sulfonyl-2-(2-methylphenyl)pyrrolidine
CID 51856148
N-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-4-yl]-2,6-dimethoxybenzamide
CID 108559506
(2S)-N-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 110286192
[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119998506
4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]piperidine
CID 60979617
4-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl]-5-(4-fluorophenyl)-N,N-dimethylpyrimidin-2-amine
CID 110266270

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole?
The IUPAC name of 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole (CID 92628820) is 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole.
What is the SMILES notation for 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole?
The canonical SMILES for 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole is COc1ccccc1[C@@H]1CCCN1S(=O)(=O)c1c(C)n[nH]c1C.
What is the InChIKey of 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole?
The InChIKey is NXTUSVKMHBTGDW-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-11-16(12(2)18-17-11)23(20,21)19-10-6-8-14(19)13-7-4-5-9-15(13)22-3/h4-5,7,9,14H,6,8,10H2,1-3H3,(H,17,18)/t14-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole?
4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole has a molecular weight of 335.43 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrazole is sourced from PubChem (CID 92628820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).