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

C11H7ClF3N3O4 — CID 22159816

IUPAC4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
SMILESCOc1cc(Oc2n[nH]c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClF3N3O4/c1-21-7-4-5(2-3-6(7)18(19)20)22-10-8(12)9(16-17-10)11(13,14)15/h2-4H,1H3,(H,16,17)
InChIKeyLZPKYVOTYBVQLZ-UHFFFAOYSA-N
MW337.64 g/mol
LogP3.79
Rot. Bonds4

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

4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 22159816) has the molecular formula C11H7ClF3N3O4 and a molecular weight of 337.64 g/mol. Its IUPAC name is 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID22159816
Molecular FormulaC11H7ClF3N3O4
Molecular Weight337.64 g/mol
Exact Mass337.01
IUPAC Name4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole
SMILESCOc1cc(Oc2n[nH]c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H7ClF3N3O4/c1-21-7-4-5(2-3-6(7)18(19)20)22-10-8(12)9(16-17-10)11(13,14)15/h2-4H,1H3,(H,16,17)
InChIKeyLZPKYVOTYBVQLZ-UHFFFAOYSA-N
XLogP3.79
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
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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Related Compounds

2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
4-(4-chloro-2-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 131877853
1-nitro-4-[4-nitro-3-(2,2,2-trifluoroethoxy)phenoxy]-2-(2,2,2-trifluoroethoxy)benzene
CID 88829100
5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrobenzenethiol
CID 150940560
4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
CID 122145633
2-[4-[5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2-nitrophenoxy]phenoxy]acetic acid
CID 19932417
4-(2-methoxyphenoxy)-1-nitro-2-(trifluoromethyl)benzene
CID 141135704
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
4-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 154676943
2-[5-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-2-nitrophenoxy]-2-methylheptanoic acid
CID 70375033
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole (CID 22159816) is 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole is COc1cc(Oc2n[nH]c(C(F)(F)F)c2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is LZPKYVOTYBVQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O4/c1-21-7-4-5(2-3-6(7)18(19)20)22-10-8(12)9(16-17-10)11(13,14)15/h2-4H,1H3,(H,16,17).
What are the key properties of 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole?
4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 337.64 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-methoxy-4-nitrophenoxy)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 22159816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).