N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide

C25H26N4O3S — CID 121253120

IUPACN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NS(=O)(=O)c2cccc(N)c2)n(Cc2cccc3ccccc23)n1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)23-15-22(24(30)28-33(31,32)20-12-7-11-19(26)14-20)29(27-23)16-18-10-6-9-17-8-4-5-13-21(17)18/h4-15H,16,26H2,1-3H3,(H,28,30)
InChIKeyPVDGUAUGBICGFC-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.08
Rot. Bonds5

About N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide

N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide (PubChem CID 121253120) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide
PubChem CID121253120
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)NS(=O)(=O)c2cccc(N)c2)n(Cc2cccc3ccccc23)n1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)23-15-22(24(30)28-33(31,32)20-12-7-11-19(26)14-20)29(27-23)16-18-10-6-9-17-8-4-5-13-21(17)18/h4-15H,16,26H2,1-3H3,(H,28,30)
InChIKeyPVDGUAUGBICGFC-UHFFFAOYSA-N
XLogP4.08
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide?
The IUPAC name of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide (CID 121253120) is N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)NS(=O)(=O)c2cccc(N)c2)n(Cc2cccc3ccccc23)n1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide?
The InChIKey is PVDGUAUGBICGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-25(2,3)23-15-22(24(30)28-33(31,32)20-12-7-11-19(26)14-20)29(27-23)16-18-10-6-9-17-8-4-5-13-21(17)18/h4-15H,16,26H2,1-3H3,(H,28,30).
What are the key properties of N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide?
N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide has a molecular weight of 462.58 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfonyl-3-tert-butyl-1-(naphthalen-1-ylmethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 121253120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).