4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide

C26H29N5O8S — CID 71959586

IUPAC4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCO2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H29N5O8S/c1-18-24(25(32)27-17-21-8-5-13-38-21)28-30(19-6-3-2-4-7-19)26(18)39-22-10-9-20(31(33)34)16-23(22)40(35,36)29-11-14-37-15-12-29/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3,(H,27,32)
InChIKeyOHIILXHCXHWXAP-UHFFFAOYSA-N
MW571.61 g/mol
LogP2.81
Rot. Bonds9

About 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide

4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide (PubChem CID 71959586) has the molecular formula C26H29N5O8S and a molecular weight of 571.61 g/mol. Its IUPAC name is 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
PubChem CID71959586
Molecular FormulaC26H29N5O8S
Molecular Weight571.61 g/mol
Exact Mass571.17
IUPAC Name4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
SMILESCc1c(C(=O)NCC2CCCO2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C26H29N5O8S/c1-18-24(25(32)27-17-21-8-5-13-38-21)28-30(19-6-3-2-4-7-19)26(18)39-22-10-9-20(31(33)34)16-23(22)40(35,36)29-11-14-37-15-12-29/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3,(H,27,32)
InChIKeyOHIILXHCXHWXAP-UHFFFAOYSA-N
XLogP2.81
TPSA155.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 52.81
H-Bond Donors ≤ 51
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-(4-methoxyphenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98444294
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 98441978
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
5-[2-(cyclopropylsulfamoyl)-4-nitrophenoxy]-1-(3-fluorophenyl)-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98766659
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-(4-fluorophenyl)-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98440641
5-[2-(2-methoxyethylsulfamoyl)-4-nitrophenoxy]-4-methyl-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98414328
[1-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83276455
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1,4-dimethyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473485
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-ethyl-4-methyl-N-[[(2S)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473488
1-tert-butyl-5-[2-(tert-butylsulfamoyl)-4-nitrophenoxy]-4-methyl-N-(oxolan-2-ylmethyl)pyrazole-3-carboxamide
CID 71958957
1-ethyl-4-methyl-5-[4-nitro-2-(propan-2-ylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 97473461
5-[2-[[(2S)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-1-tert-butyl-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazole-3-carboxamide
CID 98441133

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide?
The IUPAC name of 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide (CID 71959586) is 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide is Cc1c(C(=O)NCC2CCCO2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide?
The InChIKey is OHIILXHCXHWXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O8S/c1-18-24(25(32)27-17-21-8-5-13-38-21)28-30(19-6-3-2-4-7-19)26(18)39-22-10-9-20(31(33)34)16-23(22)40(35,36)29-11-14-37-15-12-29/h2-4,6-7,9-10,16,21H,5,8,11-15,17H2,1H3,(H,27,32).
What are the key properties of 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide?
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 71959586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).