[3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium

C17H14ClF5N5S+ — CID 163659074

IUPAC[3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium
SMILESN#Cc1c(Nc2cccc(Cl)c2)n[nH]c1[NH2+]Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C17H13ClF5N5S/c18-12-2-1-3-13(8-12)26-17-15(9-24)16(27-28-17)25-10-11-4-6-14(7-5-11)29(19,20,21,22)23/h1-8H,10H2,(H3,25,26,27,28)/p+1
InChIKeyISUPYASGUOQMKN-UHFFFAOYSA-O
MW450.84 g/mol
LogP5.73
Rot. Bonds6

About [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium

[3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium (PubChem CID 163659074) has the molecular formula C17H14ClF5N5S+ and a molecular weight of 450.84 g/mol. Its IUPAC name is [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium
PubChem CID163659074
Molecular FormulaC17H14ClF5N5S+
Molecular Weight450.84 g/mol
Exact Mass450.06
IUPAC Name[3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium
SMILESN#Cc1c(Nc2cccc(Cl)c2)n[nH]c1[NH2+]Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C17H13ClF5N5S/c18-12-2-1-3-13(8-12)26-17-15(9-24)16(27-28-17)25-10-11-4-6-14(7-5-11)29(19,20,21,22)23/h1-8H,10H2,(H3,25,26,27,28)/p+1
InChIKeyISUPYASGUOQMKN-UHFFFAOYSA-O
XLogP5.73
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.84
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium?
The IUPAC name of [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium (CID 163659074) is [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium.
What is the SMILES notation for [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium?
The canonical SMILES for [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium is N#Cc1c(Nc2cccc(Cl)c2)n[nH]c1[NH2+]Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium?
The InChIKey is ISUPYASGUOQMKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13ClF5N5S/c18-12-2-1-3-13(8-12)26-17-15(9-24)16(27-28-17)25-10-11-4-6-14(7-5-11)29(19,20,21,22)23/h1-8H,10H2,(H3,25,26,27,28)/p+1.
What are the key properties of [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium?
[3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium has a molecular weight of 450.84 g/mol, XLogP of 5.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloroanilino)-4-cyano-1H-pyrazol-5-yl]-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]azanium is sourced from PubChem (CID 163659074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).