N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

C25H31N5O5S — CID 134130165

IUPACN-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H31N5O5S/c1-18-8-10-19(11-9-18)23-17-22(25(32)27-16-6-4-2-3-5-7-24(31)29-33)28-30(23)20-12-14-21(15-13-20)36(26,34)35/h8-15,17,33H,2-7,16H2,1H3,(H,27,32)(H,29,31)(H2,26,34,35)
InChIKeyMZVXIBANHYWBKM-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.07
Rot. Bonds12

About N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide

N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (PubChem CID 134130165) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
PubChem CID134130165
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC NameN-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H31N5O5S/c1-18-8-10-19(11-9-18)23-17-22(25(32)27-16-6-4-2-3-5-7-24(31)29-33)28-30(23)20-12-14-21(15-13-20)36(26,34)35/h8-15,17,33H,2-7,16H2,1H3,(H,27,32)(H,29,31)(H2,26,34,35)
InChIKeyMZVXIBANHYWBKM-UHFFFAOYSA-N
XLogP3.07
TPSA156.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.07
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-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide (CID 134130165) is N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
The InChIKey is MZVXIBANHYWBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-18-8-10-19(11-9-18)23-17-22(25(32)27-16-6-4-2-3-5-7-24(31)29-33)28-30(23)20-12-14-21(15-13-20)36(26,34)35/h8-15,17,33H,2-7,16H2,1H3,(H,27,32)(H,29,31)(H2,26,34,35).
What are the key properties of N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide?
N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 3.07, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(hydroxyamino)-8-oxooctyl]-5-(4-methylphenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 134130165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).