[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone

C25H26ClN5O8S — CID 83276455

IUPAC[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H26ClN5O8S/c1-17-23(24(32)28-7-11-37-12-8-28)27-30(19-4-2-3-18(26)15-19)25(17)39-21-6-5-20(31(33)34)16-22(21)40(35,36)29-9-13-38-14-10-29/h2-6,15-16H,7-14H2,1H3
InChIKeyMIKPKMAHPFBZFC-UHFFFAOYSA-N
MW592.03 g/mol
LogP3.03
Rot. Bonds7

About [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone

[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 83276455) has the molecular formula C25H26ClN5O8S and a molecular weight of 592.03 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID83276455
Molecular FormulaC25H26ClN5O8S
Molecular Weight592.03 g/mol
Exact Mass591.12
IUPAC Name[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H26ClN5O8S/c1-17-23(24(32)28-7-11-37-12-8-28)27-30(19-4-2-3-18(26)15-19)25(17)39-21-6-5-20(31(33)34)16-22(21)40(35,36)29-9-13-38-14-10-29/h2-6,15-16H,7-14H2,1H3
InChIKeyMIKPKMAHPFBZFC-UHFFFAOYSA-N
XLogP3.03
TPSA146.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.03
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 91633501
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 42812056
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98371110
5-[2-(butan-2-ylsulfamoyl)-4-nitrophenoxy]-1-(3-chlorophenyl)-4-methyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 83276573
1-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98444294
4-[2-(4-chloro-2-nitrophenoxy)-5-nitrophenyl]sulfonylmorpholine
CID 24507974
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473362
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(3-chlorophenyl)-N-(2-methoxyethyl)-4-methylpyrazole-3-carboxamide
CID 98444990
N-butan-2-yl-1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazole-3-carboxamide
CID 83286082

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone (CID 83276455) is [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)nn(-c2cccc(Cl)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is MIKPKMAHPFBZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O8S/c1-17-23(24(32)28-7-11-37-12-8-28)27-30(19-4-2-3-18(26)15-19)25(17)39-21-6-5-20(31(33)34)16-22(21)40(35,36)29-9-13-38-14-10-29/h2-6,15-16H,7-14H2,1H3.
What are the key properties of [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone?
[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 592.03 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 83276455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).