5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium

C31H24ClF3N3O5+ — CID 70137115

IUPAC5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N2.C14H7ClF3NO5/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h3-13H,1-2H3;1-6H,(H,20,21)/q+1;
InChIKeyNEOUUCXXGOFLOX-UHFFFAOYSA-N
MW611.00 g/mol
LogP7.94
Rot. Bonds6

About 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium

5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (PubChem CID 70137115) has the molecular formula C31H24ClF3N3O5+ and a molecular weight of 611.00 g/mol. Its IUPAC name is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.

Molecular Properties

Compound Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
PubChem CID70137115
Molecular FormulaC31H24ClF3N3O5+
Molecular Weight611.00 g/mol
Exact Mass610.14
IUPAC Name5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium
SMILESCn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N2.C14H7ClF3NO5/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h3-13H,1-2H3;1-6H,(H,20,21)/q+1;
InChIKeyNEOUUCXXGOFLOX-UHFFFAOYSA-N
XLogP7.94
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.00
LogP ≤ 57.94
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The IUPAC name of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium (CID 70137115) is 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium.
What is the SMILES notation for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The canonical SMILES for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
The InChIKey is NEOUUCXXGOFLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.C14H7ClF3NO5/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h3-13H,1-2H3;1-6H,(H,20,21)/q+1;.
What are the key properties of 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium?
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium has a molecular weight of 611.00 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;1,2-dimethyl-3,5-diphenylpyrazol-2-ium is sourced from PubChem (CID 70137115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).