(2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one

C20H23ClN4O3S — CID 146530031

IUPAC(2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC2=C(CN(C(=O)[C@H](C)c3ccccc3)C2)C1
InChIInChI=1S/C20H23ClN4O3S/c1-13(15-7-5-4-6-8-15)20(26)24-9-16-11-25(12-17(16)10-24)29(27,28)18-14(2)22-23(3)19(18)21/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1
InChIKeyBNXNMPMHWCFZCV-CYBMUJFWSA-N
MW434.95 g/mol
LogP2.33
Rot. Bonds4

About (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one

(2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one (PubChem CID 146530031) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
PubChem CID146530031
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name(2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N1CC2=C(CN(C(=O)[C@H](C)c3ccccc3)C2)C1
InChIInChI=1S/C20H23ClN4O3S/c1-13(15-7-5-4-6-8-15)20(26)24-9-16-11-25(12-17(16)10-24)29(27,28)18-14(2)22-23(3)19(18)21/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1
InChIKeyBNXNMPMHWCFZCV-CYBMUJFWSA-N
XLogP2.33
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-(4-Fluorophenyl)-1-{4-[(1,3,5-trimethyl-1H-pyrazol-4-YL)sulfonyl]piperazin-1-YL}ethan-1-one
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1-{4-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-YL)sulfonyl]piperazin-1-YL}-2-(4-fluorophenyl)ethan-1-one
CID 53078881
4-[1-(2-Chloro-6-methylphenyl)sulfonylpiperidin-2-yl]-1-[1-methyl-3-(trifluoromethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]butan-1-one
CID 44252131
(3-Chlorophenyl)(4-{[1-(difluoromethyl)-3,5-dimethyl-1H-pyrazol-4-YL]sulfonyl}piperazino)methanone
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1-(3-chloro-4-fluorobenzoyl)-4-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]piperazine
CID 53078852
1-{4-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-YL)sulfonyl]piperazin-1-YL}-2-(3-fluorophenyl)ethan-1-one
CID 53078907
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CID 53078935
1-(4-{[3,5-Dimethyl-1-(propan-2-YL)-1H-pyrazol-4-YL]sulfonyl}piperazin-1-YL)-2-(4-fluorophenyl)ethan-1-one
CID 53078967

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
The IUPAC name of (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one (CID 146530031) is (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one is Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC2=C(CN(C(=O)[C@H](C)c3ccccc3)C2)C1.
What is the InChIKey of (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
The InChIKey is BNXNMPMHWCFZCV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23ClN4O3S/c1-13(15-7-5-4-6-8-15)20(26)24-9-16-11-25(12-17(16)10-24)29(27,28)18-14(2)22-23(3)19(18)21/h4-8,13H,9-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one?
(2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one has a molecular weight of 434.95 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 146530031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).