2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine

C17H22N4O5S — CID 133401501

IUPAC2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
SMILESCc1cc(C)n(CC2CN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CCO2)n1
InChIInChI=1S/C17H22N4O5S/c1-12-8-13(2)20(18-12)11-15-10-19(6-7-26-15)14-4-5-16(21(22)23)17(9-14)27(3,24)25/h4-5,8-9,15H,6-7,10-11H2,1-3H3
InChIKeyHOOLYQUVUIOZJN-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.72
Rot. Bonds5

About 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine

2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine (PubChem CID 133401501) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine.

Molecular Properties

Compound Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
PubChem CID133401501
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC Name2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine
SMILESCc1cc(C)n(CC2CN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CCO2)n1
InChIInChI=1S/C17H22N4O5S/c1-12-8-13(2)20(18-12)11-15-10-19(6-7-26-15)14-4-5-16(21(22)23)17(9-14)27(3,24)25/h4-5,8-9,15H,6-7,10-11H2,1-3H3
InChIKeyHOOLYQUVUIOZJN-UHFFFAOYSA-N
XLogP1.72
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.72
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

9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
3-(2-methylpropoxy)-1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidine
CID 133412591
(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(4-methoxypyrimidin-2-yl)morpholine
CID 95273980
4-[2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholin-4-yl]pyridine-3-carboxamide
CID 133443391
2-(chloromethyl)-4-(4-methylsulfonylphenyl)morpholine
CID 81209851
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
(2R)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-[(3,5-dimethylpyrazol-1-yl)methyl]morpholine
CID 95274101
[1-(3-methylsulfonyl-4-nitrophenyl)pyrrolidin-2-yl]methanol
CID 133401297
4,5-dimethyl-2-[4-(3-methylsulfonyl-4-nitrophenyl)piperazin-1-yl]-1,3-thiazole
CID 133391314
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)morpholine
CID 133460489
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine?
The IUPAC name of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine (CID 133401501) is 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine.
What is the SMILES notation for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine?
The canonical SMILES for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine is Cc1cc(C)n(CC2CN(c3ccc([N+](=O)[O-])c(S(C)(=O)=O)c3)CCO2)n1.
What is the InChIKey of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine?
The InChIKey is HOOLYQUVUIOZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-12-8-13(2)20(18-12)11-15-10-19(6-7-26-15)14-4-5-16(21(22)23)17(9-14)27(3,24)25/h4-5,8-9,15H,6-7,10-11H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine?
2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine has a molecular weight of 394.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpyrazol-1-yl)methyl]-4-(3-methylsulfonyl-4-nitrophenyl)morpholine is sourced from PubChem (CID 133401501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).