N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide

C19H16BrN5O2S — CID 142636934

IUPACN'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1ccccc1-n1nc(C#N)c(Br)c1-c1ccccc1
InChIInChI=1S/C19H16BrN5O2S/c1-24(2)13-22-28(26,27)17-11-7-6-10-16(17)25-19(14-8-4-3-5-9-14)18(20)15(12-21)23-25/h3-11,13H,1-2H3
InChIKeyFIWIJBNIPMUKRJ-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.45
Rot. Bonds5

About N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide

N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide (PubChem CID 142636934) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
PubChem CID142636934
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC NameN'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide
SMILESCN(C)C=NS(=O)(=O)c1ccccc1-n1nc(C#N)c(Br)c1-c1ccccc1
InChIInChI=1S/C19H16BrN5O2S/c1-24(2)13-22-28(26,27)17-11-7-6-10-16(17)25-19(14-8-4-3-5-9-14)18(20)15(12-21)23-25/h3-11,13H,1-2H3
InChIKeyFIWIJBNIPMUKRJ-UHFFFAOYSA-N
XLogP3.45
TPSA91.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide (CID 142636934) is N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide is CN(C)C=NS(=O)(=O)c1ccccc1-n1nc(C#N)c(Br)c1-c1ccccc1.
What is the InChIKey of N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
The InChIKey is FIWIJBNIPMUKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c1-24(2)13-22-28(26,27)17-11-7-6-10-16(17)25-19(14-8-4-3-5-9-14)18(20)15(12-21)23-25/h3-11,13H,1-2H3.
What are the key properties of N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide?
N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide has a molecular weight of 458.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-3-cyano-5-phenylpyrazol-1-yl)phenyl]sulfonyl-N,N-dimethylmethanimidamide is sourced from PubChem (CID 142636934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).