5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide

C17H15ClN6O3S — CID 42612023

IUPAC5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15ClN6O3S/c18-12-3-1-11(2-4-12)9-21-23-17(25)15-10-22-24(16(15)19)13-5-7-14(8-6-13)28(20,26)27/h1-10H,19H2,(H,23,25)(H2,20,26,27)/b21-9+
InChIKeyLEBHTDYMZAMEEI-ZVBGSRNCSA-N
MW418.87 g/mol
LogP1.52
Rot. Bonds5

About 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide

5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide (PubChem CID 42612023) has the molecular formula C17H15ClN6O3S and a molecular weight of 418.87 g/mol. Its IUPAC name is 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
PubChem CID42612023
Molecular FormulaC17H15ClN6O3S
Molecular Weight418.87 g/mol
Exact Mass418.06
IUPAC Name5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide
SMILESNc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C17H15ClN6O3S/c18-12-3-1-11(2-4-12)9-21-23-17(25)15-10-22-24(16(15)19)13-5-7-14(8-6-13)28(20,26)27/h1-10H,19H2,(H,23,25)(H2,20,26,27)/b21-9+
InChIKeyLEBHTDYMZAMEEI-ZVBGSRNCSA-N
XLogP1.52
TPSA145.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide (CID 42612023) is 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide is Nc1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
The InChIKey is LEBHTDYMZAMEEI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H15ClN6O3S/c18-12-3-1-11(2-4-12)9-21-23-17(25)15-10-22-24(16(15)19)13-5-7-14(8-6-13)28(20,26)27/h1-10H,19H2,(H,23,25)(H2,20,26,27)/b21-9+.
What are the key properties of 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide?
5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide has a molecular weight of 418.87 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(E)-(4-chlorophenyl)methylideneamino]-1-(4-sulfamoylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 42612023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).