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

C12H9ClF3N3O3 — CID 15017278

IUPAC4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClF3N3O3/c1-6-5-7(3-4-8(6)19(20)21)22-11-9(13)10(12(14,15)16)18(2)17-11/h3-5H,1-2H3
InChIKeyAMTSZKHRBFSFFU-UHFFFAOYSA-N
MW335.67 g/mol
LogP4.10
Rot. Bonds3

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

4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole (PubChem CID 15017278) has the molecular formula C12H9ClF3N3O3 and a molecular weight of 335.67 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
PubChem CID15017278
Molecular FormulaC12H9ClF3N3O3
Molecular Weight335.67 g/mol
Exact Mass335.03
IUPAC Name4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
SMILESCc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9ClF3N3O3/c1-6-5-7(3-4-8(6)19(20)21)22-11-9(13)10(12(14,15)16)18(2)17-11/h3-5H,1-2H3
InChIKeyAMTSZKHRBFSFFU-UHFFFAOYSA-N
XLogP4.10
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.67
LogP ≤ 54.10
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-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole (CID 15017278) is 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole is Cc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
The InChIKey is AMTSZKHRBFSFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3/c1-6-5-7(3-4-8(6)19(20)21)22-11-9(13)10(12(14,15)16)18(2)17-11/h3-5H,1-2H3.
What are the key properties of 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole has a molecular weight of 335.67 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 15017278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).