butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate

C17H16ClF4N3O5 — CID 15278575

IUPACbutyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate
SMILESCCCCOC(=O)COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF4N3O5/c1-3-4-5-29-13(26)8-30-12-7-10(19)9(6-11(12)25(27)28)15-14(18)16(17(20,21)22)24(2)23-15/h6-7H,3-5,8H2,1-2H3
InChIKeyFCHNWYDGXRYMPF-UHFFFAOYSA-N
MW453.78 g/mol
LogP4.53
Rot. Bonds8

About butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate

butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate (PubChem CID 15278575) has the molecular formula C17H16ClF4N3O5 and a molecular weight of 453.78 g/mol. Its IUPAC name is butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate
PubChem CID15278575
Molecular FormulaC17H16ClF4N3O5
Molecular Weight453.78 g/mol
Exact Mass453.07
IUPAC Namebutyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate
SMILESCCCCOC(=O)COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16ClF4N3O5/c1-3-4-5-29-13(26)8-30-12-7-10(19)9(6-11(12)25(27)28)15-14(18)16(17(20,21)22)24(2)23-15/h6-7H,3-5,8H2,1-2H3
InChIKeyFCHNWYDGXRYMPF-UHFFFAOYSA-N
XLogP4.53
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.78
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate?
The IUPAC name of butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate (CID 15278575) is butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate.
What is the SMILES notation for butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate?
The canonical SMILES for butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate is CCCCOC(=O)COc1cc(F)c(-c2nn(C)c(C(F)(F)F)c2Cl)cc1[N+](=O)[O-].
What is the InChIKey of butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate?
The InChIKey is FCHNWYDGXRYMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF4N3O5/c1-3-4-5-29-13(26)8-30-12-7-10(19)9(6-11(12)25(27)28)15-14(18)16(17(20,21)22)24(2)23-15/h6-7H,3-5,8H2,1-2H3.
What are the key properties of butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate?
butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate has a molecular weight of 453.78 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[4-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-nitrophenoxy]acetate is sourced from PubChem (CID 15278575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).