[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C23H24N4O5S2 — CID 2884156

IUPAC[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H24N4O5S2/c1-15-10-12-18(13-11-15)34(31,32)25-14-6-8-20(25)23(28)26-17(3)22(16(2)24-26)33-21-9-5-4-7-19(21)27(29)30/h4-5,7,9-13,20H,6,8,14H2,1-3H3
InChIKeyKLSCXWKVASFPCE-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.36
Rot. Bonds6

About [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 2884156) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID2884156
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC Name[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1
InChIInChI=1S/C23H24N4O5S2/c1-15-10-12-18(13-11-15)34(31,32)25-14-6-8-20(25)23(28)26-17(3)22(16(2)24-26)33-21-9-5-4-7-19(21)27(29)30/h4-5,7,9-13,20H,6,8,14H2,1-3H3
InChIKeyKLSCXWKVASFPCE-UHFFFAOYSA-N
XLogP4.36
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]pyrrolidin-2-yl}carbonyl)-1H-pyrazole
CID 3244073
1-[1-(4-Fluorobenzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 3540867
4-chlorophenyl 3,5-dimethyl-1-({1-[(4-methylphenyl)sulfonyl]-2-pyrrolidinyl}carbonyl)-1H-pyrazol-4-yl sulfide
CID 5190637
3,5-dimethyl-1-((phenylsulfonyl)prolyl)-4-(phenylthio)-1H-pyrazole
CID 6620730
1-[1-(Benzenesulfonyl)pyrrolidine-2-carbonyl]-3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
CID 22331202
[1-(4-Chlorophenyl)sulfonylpyrrolidin-2-yl]-[3,5-dimethyl-4-(4-nitrophenyl)sulfanylpyrazol-1-yl]methanone
CID 4393451
3,5-Dimethyl-1-[1-(4-methylbenzenesulfonyl)pyrrolidine-2-carbonyl]-4-(phenylsulfanyl)-1H-pyrazole
CID 22331201
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 1540797
[3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazol-1-yl]-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanone
CID 1540798
(1-((4-chlorophenyl)sulfonyl)pyrrolidin-2-yl)(3,5-dimethyl-4-((2-nitrophenyl)thio)-1H-pyrazol-1-yl)methanone
CID 4341486
(3,5-dimethylpyrazol-1-yl)-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 7080962
[4-(4-chlorophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 979715

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 2884156) is [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)n2nc(C)c(Sc3ccccc3[N+](=O)[O-])c2C)cc1.
What is the InChIKey of [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is KLSCXWKVASFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-15-10-12-18(13-11-15)34(31,32)25-14-6-8-20(25)23(28)26-17(3)22(16(2)24-26)33-21-9-5-4-7-19(21)27(29)30/h4-5,7,9-13,20H,6,8,14H2,1-3H3.
What are the key properties of [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 500.60 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(2-nitrophenyl)sulfanylpyrazol-1-yl]-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 2884156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).