3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile

C16H11ClN4O2S — CID 1259020

IUPAC3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1
InChIInChI=1S/C16H11ClN4O2S/c17-13-4-6-14(7-5-13)24(22,23)21-10-15(16(19)20-21)12-3-1-2-11(8-12)9-18/h1-8,10H,(H2,19,20)
InChIKeyBDNFTYIAYLWGGU-UHFFFAOYSA-N
MW358.81 g/mol
LogP2.89
Rot. Bonds3

About 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile

3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile (PubChem CID 1259020) has the molecular formula C16H11ClN4O2S and a molecular weight of 358.81 g/mol. Its IUPAC name is 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile
PubChem CID1259020
Molecular FormulaC16H11ClN4O2S
Molecular Weight358.81 g/mol
Exact Mass358.03
IUPAC Name3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1
InChIInChI=1S/C16H11ClN4O2S/c17-13-4-6-14(7-5-13)24(22,23)21-10-15(16(19)20-21)12-3-1-2-11(8-12)9-18/h1-8,10H,(H2,19,20)
InChIKeyBDNFTYIAYLWGGU-UHFFFAOYSA-N
XLogP2.89
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.81
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile?
The IUPAC name of 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile (CID 1259020) is 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile is N#Cc1cccc(-c2cn(S(=O)(=O)c3ccc(Cl)cc3)nc2N)c1.
What is the InChIKey of 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile?
The InChIKey is BDNFTYIAYLWGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O2S/c17-13-4-6-14(7-5-13)24(22,23)21-10-15(16(19)20-21)12-3-1-2-11(8-12)9-18/h1-8,10H,(H2,19,20).
What are the key properties of 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile?
3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile has a molecular weight of 358.81 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-1-(4-chlorophenyl)sulfonylpyrazol-4-yl]benzonitrile is sourced from PubChem (CID 1259020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).