3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile

C20H11ClF6N3+ — CID 91110374

IUPAC3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile
SMILESN#CC=Cc1c[n+](-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C20H10ClF6N3/c21-16-5-1-3-12(7-16)18-13(4-2-6-28)11-30(29-18)17-9-14(19(22,23)24)8-15(10-17)20(25,26)27/h1-5,7-11H/p+1
InChIKeyPREQSRACGYFVPT-UHFFFAOYSA-O
MW442.77 g/mol
LogP6.19
Rot. Bonds3

About 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile

3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile (PubChem CID 91110374) has the molecular formula C20H11ClF6N3+ and a molecular weight of 442.77 g/mol. Its IUPAC name is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile
PubChem CID91110374
Molecular FormulaC20H11ClF6N3+
Molecular Weight442.77 g/mol
Exact Mass442.05
IUPAC Name3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile
SMILESN#CC=Cc1c[n+](-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1-c1cccc(Cl)c1
InChIInChI=1S/C20H10ClF6N3/c21-16-5-1-3-12(7-16)18-13(4-2-6-28)11-30(29-18)17-9-14(19(22,23)24)8-15(10-17)20(25,26)27/h1-5,7-11H/p+1
InChIKeyPREQSRACGYFVPT-UHFFFAOYSA-O
XLogP6.19
TPSA43.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile?
The IUPAC name of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile (CID 91110374) is 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile.
What is the SMILES notation for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile?
The canonical SMILES for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile is N#CC=Cc1c[n+](-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1-c1cccc(Cl)c1.
What is the InChIKey of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile?
The InChIKey is PREQSRACGYFVPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H10ClF6N3/c21-16-5-1-3-12(7-16)18-13(4-2-6-28)11-30(29-18)17-9-14(19(22,23)24)8-15(10-17)20(25,26)27/h1-5,7-11H/p+1.
What are the key properties of 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile?
3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile has a molecular weight of 442.77 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3,5-bis(trifluoromethyl)phenyl]-5-(3-chlorophenyl)-1H-pyrazol-2-ium-4-yl]prop-2-enenitrile is sourced from PubChem (CID 91110374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).