(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

C15H25N5O3S — CID 120921904

IUPAC(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C15H25N5O3S/c1-3-24(22,23)20-6-4-19(5-7-20)15(21)14-10-16-9-13(14)12-8-17-18(2)11-12/h8,11,13-14,16H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyTYSBHHRVXOIWBH-KGLIPLIRSA-N
MW355.46 g/mol
LogP-0.78
Rot. Bonds4

About (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone

(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (PubChem CID 120921904) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
PubChem CID120921904
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1
InChIInChI=1S/C15H25N5O3S/c1-3-24(22,23)20-6-4-19(5-7-20)15(21)14-10-16-9-13(14)12-8-17-18(2)11-12/h8,11,13-14,16H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyTYSBHHRVXOIWBH-KGLIPLIRSA-N
XLogP-0.78
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazine-1-carboxamide
CID 120920170
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 120916885
[4-(3,3-dimethylbutyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120939808
2,2-dimethyl-1-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 120922162
(4-cyclopropylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120938775
N-ethyl-2-[4-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperazin-1-yl]acetamide;dihydrochloride
CID 120938793
[4-(4-ethylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120925190
[4-[(dimethylamino)methyl]piperidin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;dihydrochloride
CID 120939318
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 120933028
[4-(4-methylbenzoyl)piperazin-1-yl]-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120922131
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120938756
N,N-diethyl-4-[(1R,2R)-2-(1-methylpyrazol-4-yl)cyclopropanecarbonyl]piperazine-1-sulfonamide
CID 95342421

Frequently Asked Questions

What is the IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone (CID 120921904) is (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is CCS(=O)(=O)N1CCN(C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)CC1.
What is the InChIKey of (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
The InChIKey is TYSBHHRVXOIWBH-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-3-24(22,23)20-6-4-19(5-7-20)15(21)14-10-16-9-13(14)12-8-17-18(2)11-12/h8,11,13-14,16H,3-7,9-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone?
(4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone has a molecular weight of 355.46 g/mol, XLogP of -0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylsulfonylpiperazin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 120921904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).