2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide

C15H14ClF3N4O5 — CID 15017287

IUPAC2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClF3N4O5/c1-7(13(24)20-2)27-10-6-8(4-5-9(10)23(25)26)28-14-11(16)12(15(17,18)19)22(3)21-14/h4-7H,1-3H3,(H,20,24)
InChIKeyWOVQHHLVKZRMFO-UHFFFAOYSA-N
MW422.75 g/mol
LogP3.31
Rot. Bonds6

About 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide

2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide (PubChem CID 15017287) has the molecular formula C15H14ClF3N4O5 and a molecular weight of 422.75 g/mol. Its IUPAC name is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide.

Molecular Properties

Compound Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
PubChem CID15017287
Molecular FormulaC15H14ClF3N4O5
Molecular Weight422.75 g/mol
Exact Mass422.06
IUPAC Name2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide
SMILESCNC(=O)C(C)Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H14ClF3N4O5/c1-7(13(24)20-2)27-10-6-8(4-5-9(10)23(25)26)28-14-11(16)12(15(17,18)19)22(3)21-14/h4-7H,1-3H3,(H,20,24)
InChIKeyWOVQHHLVKZRMFO-UHFFFAOYSA-N
XLogP3.31
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.75
LogP ≤ 53.31
H-Bond Donors ≤ 51
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

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
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-1-methyl-5-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 15017289
Butyl 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 17845016
5-(5-Methoxy-2-nitrophenoxy)-1-methyl-3-(trifluoromethyl)pyrazole
CID 19067688
Ethyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786316
4-Chloro-3-(3-methoxy-4-nitrophenoxy)-5-methyl-1-(trifluoromethyl)pyrazole
CID 19786317
Butyl 3-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]propanoate
CID 19786320
2-[2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]phenoxy]acetic acid
CID 19932404
5-[Chloro(difluoro)methyl]-3-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 22159815
2-[5-[4-Chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]acetic acid
CID 22159817

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide?
The IUPAC name of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide (CID 15017287) is 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide.
What is the SMILES notation for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide?
The canonical SMILES for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide is CNC(=O)C(C)Oc1cc(Oc2nn(C)c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide?
The InChIKey is WOVQHHLVKZRMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O5/c1-7(13(24)20-2)27-10-6-8(4-5-9(10)23(25)26)28-14-11(16)12(15(17,18)19)22(3)21-14/h4-7H,1-3H3,(H,20,24).
What are the key properties of 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide?
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide has a molecular weight of 422.75 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-N-methylpropanamide is sourced from PubChem (CID 15017287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).