4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole

C11H6ClF3N4O5 — CID 19775926

IUPAC4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N4O5/c1-17-9(11(13,14)15)8(12)10(16-17)24-5-2-3-6(18(20)21)7(4-5)19(22)23/h2-4H,1H3
InChIKeyHZODUUIGUKIAAV-UHFFFAOYSA-N
MW366.64 g/mol
LogP3.70
Rot. Bonds4

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

4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 19775926) has the molecular formula C11H6ClF3N4O5 and a molecular weight of 366.64 g/mol. Its IUPAC name is 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID19775926
Molecular FormulaC11H6ClF3N4O5
Molecular Weight366.64 g/mol
Exact Mass366.00
IUPAC Name4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(Cl)c1C(F)(F)F
InChIInChI=1S/C11H6ClF3N4O5/c1-17-9(11(13,14)15)8(12)10(16-17)24-5-2-3-6(18(20)21)7(4-5)19(22)23/h2-4H,1H3
InChIKeyHZODUUIGUKIAAV-UHFFFAOYSA-N
XLogP3.70
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 53.70
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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Related Compounds

4-Chloro-1-methyl-3-(3-methyl-4-nitrophenoxy)-5-(trifluoromethyl)pyrazole
CID 15017278
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-N-methoxy-N-methyl-2-nitroaniline
CID 15017291
5-Trifluoromethyl-4-chloro-3-(3'-dimethylhydrazino-4'-nitrophenoxy)-1-methylpyrazole
CID 15017292
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
4-(4-bromo-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775929
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-dinitrobenzene
CID 19775930
4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-phenylenediamine
CID 19775932
5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitroaniline
CID 19775936
2-[5-(4-chloro-1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-2-nitrophenylamino]-propane-1-ol
CID 19775941
[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenyl]carbamic acid
CID 22159822

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole (CID 19775926) is 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(Oc2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(Cl)c1C(F)(F)F.
What is the InChIKey of 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is HZODUUIGUKIAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4O5/c1-17-9(11(13,14)15)8(12)10(16-17)24-5-2-3-6(18(20)21)7(4-5)19(22)23/h2-4H,1H3.
What are the key properties of 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole?
4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 366.64 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,4-dinitrophenoxy)-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 19775926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).