[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone

C18H22N4O5S — CID 27453157

IUPAC[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccccc2[N+](=O)[O-])c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C18H22N4O5S/c1-12-8-10-20(11-9-12)28(26,27)17-13(2)19-21(14(17)3)18(23)15-6-4-5-7-16(15)22(24)25/h4-7,12H,8-11H2,1-3H3
InChIKeyZDAVLYVPLWULIY-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.52
Rot. Bonds4

About [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone

[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone (PubChem CID 27453157) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone
PubChem CID27453157
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccccc2[N+](=O)[O-])c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C18H22N4O5S/c1-12-8-10-20(11-9-12)28(26,27)17-13(2)19-21(14(17)3)18(23)15-6-4-5-7-16(15)22(24)25/h4-7,12H,8-11H2,1-3H3
InChIKeyZDAVLYVPLWULIY-UHFFFAOYSA-N
XLogP2.52
TPSA115.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclohexyl-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 16896655
(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 22578982
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone
CID 27452987
1-[1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonyl-4-methylpiperidine
CID 22579049
2-cyclohexyl-1-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]ethanone
CID 18565358
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2-nitrophenyl)methanone
CID 27757654
(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 18565315
[1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonylpiperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 53028420
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 27655873
(4-methylsulfonylpiperidin-1-yl)-(2-nitrophenyl)methanone
CID 90585114
2-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenoxy]benzamide
CID 9251415

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone?
The IUPAC name of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone (CID 27453157) is [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone?
The canonical SMILES for [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone is Cc1nn(C(=O)c2ccccc2[N+](=O)[O-])c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone?
The InChIKey is ZDAVLYVPLWULIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-12-8-10-20(11-9-12)28(26,27)17-13(2)19-21(14(17)3)18(23)15-6-4-5-7-16(15)22(24)25/h4-7,12H,8-11H2,1-3H3.
What are the key properties of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone?
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone has a molecular weight of 406.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone is sourced from PubChem (CID 27453157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).