(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone

C16H18N4O6S — CID 27452987

IUPAC(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H18N4O6S/c1-11-15(27(24,25)18-7-9-26-10-8-18)12(2)19(17-11)16(21)13-3-5-14(6-4-13)20(22)23/h3-6H,7-10H2,1-2H3
InChIKeyPYDOIVOAMNTDKZ-UHFFFAOYSA-N
MW394.41 g/mol
LogP1.12
Rot. Bonds4

About (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone

(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone (PubChem CID 27452987) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone
PubChem CID27452987
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Name(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone
SMILESCc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C16H18N4O6S/c1-11-15(27(24,25)18-7-9-26-10-8-18)12(2)19(17-11)16(21)13-3-5-14(6-4-13)20(22)23/h3-6H,7-10H2,1-2H3
InChIKeyPYDOIVOAMNTDKZ-UHFFFAOYSA-N
XLogP1.12
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 51.12
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-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-methoxyphenyl)methanone
CID 27452968
(4-bromophenyl)-(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)methanone
CID 27452918
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(2-ethoxyphenyl)methanone
CID 27655873
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrazol-1-yl)-(4-ethoxyphenyl)methanone
CID 27652480
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]-(2-nitrophenyl)methanone
CID 27453157
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfonyl-4-(4-nitrophenyl)sulfonylpiperazine
CID 19684923
1-(4-tert-butylphenyl)-2-(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)ethanone
CID 9473665
(4-nitrophenyl) 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 1379134
[4-(azepan-1-ylsulfonyl)-3,5-dimethylpyrazol-1-yl]-(3-bromophenyl)methanone
CID 27453011
4-[1-(4-fluorophenyl)sulfonyl-3,5-dimethylpyrazol-4-yl]sulfonylmorpholine
CID 22579045
(3,4-diethoxyphenyl)-[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]methanone
CID 22578982

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The IUPAC name of (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone (CID 27452987) is (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone.
What is the SMILES notation for (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The canonical SMILES for (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone is Cc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone?
The InChIKey is PYDOIVOAMNTDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-11-15(27(24,25)18-7-9-26-10-8-18)12(2)19(17-11)16(21)13-3-5-14(6-4-13)20(22)23/h3-6H,7-10H2,1-2H3.
What are the key properties of (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone?
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone has a molecular weight of 394.41 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone is sourced from PubChem (CID 27452987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).