N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide

C23H19ClN8O3S — CID 25176973

IUPACN'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(-n3ncnn3)cc2)=N1
InChIInChI=1S/C23H19ClN8O3S/c24-18-8-12-20(13-9-18)36(34,35)29-22(25)31-14-23(33,17-4-2-1-3-5-17)21(28-31)16-6-10-19(11-7-16)32-27-15-26-30-32/h1-13,15,33H,14H2,(H2,25,29)
InChIKeyATWQBIGUSLCIJJ-UHFFFAOYSA-N
MW522.98 g/mol
LogP1.93
Rot. Bonds5

About N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide

N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide (PubChem CID 25176973) has the molecular formula C23H19ClN8O3S and a molecular weight of 522.98 g/mol. Its IUPAC name is N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide.

Molecular Properties

Compound NameN'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide
PubChem CID25176973
Molecular FormulaC23H19ClN8O3S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC NameN'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide
SMILESN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(-n3ncnn3)cc2)=N1
InChIInChI=1S/C23H19ClN8O3S/c24-18-8-12-20(13-9-18)36(34,35)29-22(25)31-14-23(33,17-4-2-1-3-5-17)21(28-31)16-6-10-19(11-7-16)32-27-15-26-30-32/h1-13,15,33H,14H2,(H2,25,29)
InChIKeyATWQBIGUSLCIJJ-UHFFFAOYSA-N
XLogP1.93
TPSA151.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.98
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide?
The IUPAC name of N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide (CID 25176973) is N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide.
What is the SMILES notation for N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide?
The canonical SMILES for N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide is N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(O)(c2ccccc2)C(c2ccc(-n3ncnn3)cc2)=N1.
What is the InChIKey of N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide?
The InChIKey is ATWQBIGUSLCIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN8O3S/c24-18-8-12-20(13-9-18)36(34,35)29-22(25)31-14-23(33,17-4-2-1-3-5-17)21(28-31)16-6-10-19(11-7-16)32-27-15-26-30-32/h1-13,15,33H,14H2,(H2,25,29).
What are the key properties of N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide?
N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide has a molecular weight of 522.98 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)sulfonyl-4-hydroxy-4-phenyl-5-[4-(tetrazol-2-yl)phenyl]-3H-pyrazole-2-carboximidamide is sourced from PubChem (CID 25176973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).