N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide

C25H30N4O5S — CID 132547258

IUPACN-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30N4O5S/c1-18-8-10-19(11-9-18)23-17-22(25(31)26-16-6-4-3-5-7-24(30)28-32)27-29(23)20-12-14-21(15-13-20)35(2,33)34/h8-15,17,32H,3-7,16H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyMRSJGZOHZHYGIE-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.44
Rot. Bonds11

About N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide

N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide (PubChem CID 132547258) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
PubChem CID132547258
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H30N4O5S/c1-18-8-10-19(11-9-18)23-17-22(25(31)26-16-6-4-3-5-7-24(30)28-32)27-29(23)20-12-14-21(15-13-20)35(2,33)34/h8-15,17,32H,3-7,16H2,1-2H3,(H,26,31)(H,28,30)
InChIKeyMRSJGZOHZHYGIE-UHFFFAOYSA-N
XLogP3.44
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.44
H-Bond Donors ≤ 53
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-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide (CID 132547258) is N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide is Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
The InChIKey is MRSJGZOHZHYGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18-8-10-19(11-9-18)23-17-22(25(31)26-16-6-4-3-5-7-24(30)28-32)27-29(23)20-12-14-21(15-13-20)35(2,33)34/h8-15,17,32H,3-7,16H2,1-2H3,(H,26,31)(H,28,30).
What are the key properties of N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide?
N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 3.44, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(hydroxyamino)-7-oxoheptyl]-5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 132547258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).