4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole

C12H9ClF3N3O4 — CID 15017285

IUPAC4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClF3N3O4/c1-18-10(12(14,15)16)9(13)11(17-18)23-6-3-4-7(19(20)21)8(5-6)22-2/h3-5H,1-2H3
InChIKeyZGKUOQNSLDHTHP-UHFFFAOYSA-N
MW351.67 g/mol
LogP3.80
Rot. Bonds4

About 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole

4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 15017285) has the molecular formula C12H9ClF3N3O4 and a molecular weight of 351.67 g/mol. Its IUPAC name is 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID15017285
Molecular FormulaC12H9ClF3N3O4
Molecular Weight351.67 g/mol
Exact Mass351.02
IUPAC Name4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCOc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClF3N3O4/c1-18-10(12(14,15)16)9(13)11(17-18)23-6-3-4-7(19(20)21)8(5-6)22-2/h3-5H,1-2H3
InChIKeyZGKUOQNSLDHTHP-UHFFFAOYSA-N
XLogP3.80
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (CID 15017285) is 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is COc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is ZGKUOQNSLDHTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O4/c1-18-10(12(14,15)16)9(13)11(17-18)23-6-3-4-7(19(20)21)8(5-6)22-2/h3-5H,1-2H3.
What are the key properties of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 351.67 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15017285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).