4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile

C33H19F3N4O2 — CID 135066084

IUPAC4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc4ccccc4c3)c(-c3ccc(C(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H19F3N4O2/c34-33(35,36)27-13-11-23(12-14-27)31-30(26-10-9-22-3-1-2-4-25(22)19-26)32(24-7-5-21(20-37)6-8-24)39(38-31)28-15-17-29(18-16-28)40(41)42/h1-19H
InChIKeyANKGUBOULANRMI-UHFFFAOYSA-N
MW560.54 g/mol
LogP8.83
Rot. Bonds5

About 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile

4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile (PubChem CID 135066084) has the molecular formula C33H19F3N4O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile
PubChem CID135066084
Molecular FormulaC33H19F3N4O2
Molecular Weight560.54 g/mol
Exact Mass560.15
IUPAC Name4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2c(-c3ccc4ccccc4c3)c(-c3ccc(C(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C33H19F3N4O2/c34-33(35,36)27-13-11-23(12-14-27)31-30(26-10-9-22-3-1-2-4-25(22)19-26)32(24-7-5-21(20-37)6-8-24)39(38-31)28-15-17-29(18-16-28)40(41)42/h1-19H
InChIKeyANKGUBOULANRMI-UHFFFAOYSA-N
XLogP8.83
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile (CID 135066084) is 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile is N#Cc1ccc(-c2c(-c3ccc4ccccc4c3)c(-c3ccc(C(F)(F)F)cc3)nn2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile?
The InChIKey is ANKGUBOULANRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19F3N4O2/c34-33(35,36)27-13-11-23(12-14-27)31-30(26-10-9-22-3-1-2-4-25(22)19-26)32(24-7-5-21(20-37)6-8-24)39(38-31)28-15-17-29(18-16-28)40(41)42/h1-19H.
What are the key properties of 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile?
4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile has a molecular weight of 560.54 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-naphthalen-2-yl-1-(4-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 135066084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).