(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone

C16H22N4O3S — CID 134068513

IUPAC(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCC1NNC(C(=O)N2CCC(CSc3ccccc3)C2)C1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3S/c1-11-15(20(22)23)14(18-17-11)16(21)19-8-7-12(9-19)10-24-13-5-3-2-4-6-13/h2-6,11-12,14-15,17-18H,7-10H2,1H3
InChIKeyADALMHFPAIVHFJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.14
Rot. Bonds5

About (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone

(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 134068513) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
PubChem CID134068513
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
SMILESCC1NNC(C(=O)N2CCC(CSc3ccccc3)C2)C1[N+](=O)[O-]
InChIInChI=1S/C16H22N4O3S/c1-11-15(20(22)23)14(18-17-11)16(21)19-8-7-12(9-19)10-24-13-5-3-2-4-6-13/h2-6,11-12,14-15,17-18H,7-10H2,1H3
InChIKeyADALMHFPAIVHFJ-UHFFFAOYSA-N
XLogP1.14
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(phenylsulfanylmethyl)piperidin-1-yl]ethanone
CID 110672438
[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 96568451
(3S)-N-cyclopropyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboxamide
CID 96566331
cyclopropyl-[3-(phenylsulfanylmethyl)piperidin-1-yl]methanone
CID 110672442
(2R)-2-methylsulfanyl-1-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 96568475
1-[2-oxo-2-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]ethyl]pyridin-2-one
CID 71993940
2-amino-2-phenyl-1-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 120593719
5-[3-(phenylsulfanylmethyl)pyrrolidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 120685819
[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]-(1-prop-2-ynylpiperidin-4-yl)methanone
CID 71993968
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
(5-methylfuran-2-yl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 97318596
(5-fluoro-3-pyridinyl)-[(3R)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 124574317

Frequently Asked Questions

What is the IUPAC name of (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone (CID 134068513) is (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone is CC1NNC(C(=O)N2CCC(CSc3ccccc3)C2)C1[N+](=O)[O-].
What is the InChIKey of (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ADALMHFPAIVHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11-15(20(22)23)14(18-17-11)16(21)19-8-7-12(9-19)10-24-13-5-3-2-4-6-13/h2-6,11-12,14-15,17-18H,7-10H2,1H3.
What are the key properties of (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone?
(5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 350.44 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-4-nitropyrazolidin-3-yl)-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134068513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).