(2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C19H13ClF3N3O5 — CID 172851262

IUPAC(2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCc1cc(OC(=O)c2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C19H13ClF3N3O5/c1-10-7-17(25(2)24-10)31-18(27)13-9-12(4-5-15(13)26(28)29)30-16-6-3-11(8-14(16)20)19(21,22)23/h3-9H,1-2H3
InChIKeyYCFLSFDPYHKEQP-UHFFFAOYSA-N
MW455.78 g/mol
LogP5.32
Rot. Bonds5

About (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

(2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 172851262) has the molecular formula C19H13ClF3N3O5 and a molecular weight of 455.78 g/mol. Its IUPAC name is (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name(2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
PubChem CID172851262
Molecular FormulaC19H13ClF3N3O5
Molecular Weight455.78 g/mol
Exact Mass455.05
IUPAC Name(2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
SMILESCc1cc(OC(=O)c2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])n(C)n1
InChIInChI=1S/C19H13ClF3N3O5/c1-10-7-17(25(2)24-10)31-18(27)13-9-12(4-5-15(13)26(28)29)30-16-6-3-11(8-14(16)20)19(21,22)23/h3-9H,1-2H3
InChIKeyYCFLSFDPYHKEQP-UHFFFAOYSA-N
XLogP5.32
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.78
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The IUPAC name of (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 172851262) is (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.
What is the SMILES notation for (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The canonical SMILES for (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is Cc1cc(OC(=O)c2cc(Oc3ccc(C(F)(F)F)cc3Cl)ccc2[N+](=O)[O-])n(C)n1.
What is the InChIKey of (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
The InChIKey is YCFLSFDPYHKEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O5/c1-10-7-17(25(2)24-10)31-18(27)13-9-12(4-5-15(13)26(28)29)30-16-6-3-11(8-14(16)20)19(21,22)23/h3-9H,1-2H3.
What are the key properties of (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?
(2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 455.78 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylpyrazol-3-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 172851262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).