4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole

C15H15ClF3N3O4 — CID 22159834

IUPAC4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
SMILESCC(C)COc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClF3N3O4/c1-8(2)7-25-11-6-9(4-5-10(11)22(23)24)26-14-12(16)13(15(17,18)19)21(3)20-14/h4-6,8H,7H2,1-3H3
InChIKeyKPTTXNVQLBWGQY-UHFFFAOYSA-N
MW393.75 g/mol
LogP4.83
Rot. Bonds6

About 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole

4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole (PubChem CID 22159834) has the molecular formula C15H15ClF3N3O4 and a molecular weight of 393.75 g/mol. Its IUPAC name is 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
PubChem CID22159834
Molecular FormulaC15H15ClF3N3O4
Molecular Weight393.75 g/mol
Exact Mass393.07
IUPAC Name4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole
SMILESCC(C)COc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClF3N3O4/c1-8(2)7-25-11-6-9(4-5-10(11)22(23)24)26-14-12(16)13(15(17,18)19)21(3)20-14/h4-6,8H,7H2,1-3H3
InChIKeyKPTTXNVQLBWGQY-UHFFFAOYSA-N
XLogP4.83
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 54.83
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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Related Compounds

5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenol
CID 15017281
5-Trifluoromethyl-4-chloro-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15017285
Ethyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 15017286
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
CID 15017287
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
1H-Pyrazole, 4-chloro-1-methyl-3-(4-nitrophenoxy)-5-(trifluoromethyl)-
CID 15017297
3-(3-Methoxy-4-nitrophenoxy)-1,4-dimethyl-5-(trifluoromethyl)pyrazole
CID 15735342
5-Difluoromethyl-4-methyl-3-(3'-methoxy-4'-nitrophenoxy)-1-methylpyrazole
CID 15735343
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
4-Methoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxyaniline
CID 19067685
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole (CID 22159834) is 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole is CC(C)COc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
The InChIKey is KPTTXNVQLBWGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3N3O4/c1-8(2)7-25-11-6-9(4-5-10(11)22(23)24)26-14-12(16)13(15(17,18)19)21(3)20-14/h4-6,8H,7H2,1-3H3.
What are the key properties of 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole?
4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole has a molecular weight of 393.75 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-3-[3-(2-methylpropoxy)-4-nitrophenoxy]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22159834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).