N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C23H27N5O5S — CID 134129994

IUPACN-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H27N5O5S/c1-16-6-8-17(9-7-16)21-15-20(23(30)25-14-4-2-3-5-22(29)27-31)26-28(21)18-10-12-19(13-11-18)34(24,32)33/h6-13,15,31H,2-5,14H2,1H3,(H,25,30)(H,27,29)(H2,24,32,33)
InChIKeyKDRPKUCDDNAHNC-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.29
Rot. Bonds10

About N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 134129994) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID134129994
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC NameN-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H27N5O5S/c1-16-6-8-17(9-7-16)21-15-20(23(30)25-14-4-2-3-5-22(29)27-31)26-28(21)18-10-12-19(13-11-18)34(24,32)33/h6-13,15,31H,2-5,14H2,1H3,(H,25,30)(H,27,29)(H2,24,32,33)
InChIKeyKDRPKUCDDNAHNC-UHFFFAOYSA-N
XLogP2.29
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 134129994) is N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is KDRPKUCDDNAHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-16-6-8-17(9-7-16)21-15-20(23(30)25-14-4-2-3-5-22(29)27-31)26-28(21)18-10-12-19(13-11-18)34(24,32)33/h6-13,15,31H,2-5,14H2,1H3,(H,25,30)(H,27,29)(H2,24,32,33).
What are the key properties of N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 2.29, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(hydroxyamino)-6-oxohexyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 134129994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).