ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

C16H16F3N3O4 — CID 58370457

IUPACethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c(C)c1)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H16F3N3O4/c1-4-26-15(23)14(11-5-6-12(22(24)25)9(2)7-11)21-10(3)8-13(20-21)16(17,18)19/h5-8,14H,4H2,1-3H3
InChIKeyMBQQUDCQKNFQRL-UHFFFAOYSA-N
MW371.32 g/mol
LogP3.58
Rot. Bonds5

About ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate

ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (PubChem CID 58370457) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
PubChem CID58370457
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Nameethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)C(c1ccc([N+](=O)[O-])c(C)c1)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C16H16F3N3O4/c1-4-26-15(23)14(11-5-6-12(22(24)25)9(2)7-11)21-10(3)8-13(20-21)16(17,18)19/h5-8,14H,4H2,1-3H3
InChIKeyMBQQUDCQKNFQRL-UHFFFAOYSA-N
XLogP3.58
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 53.58
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

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698
ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 126964813
2,2,2-trifluoro-1-(3-methyl-4-nitrophenyl)ethanol
CID 130274799
2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-1-(3-methyl-4-nitrophenyl)ethanone
CID 86656110
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
(1S)-1-(3-methyl-4-nitrophenyl)ethanamine
CID 96955481
3-O-benzyl 1-O-ethyl 2-[4-nitro-3-(trifluoromethyl)phenyl]propanedioate
CID 58017631
ethyl (3S)-3-amino-2-fluoro-3-(4-methyl-3-nitrophenyl)propanoate;hydrochloride
CID 171248694
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
2-(3-methyl-4-nitrophenyl)-3-oxo-3-(1-phenylpropoxy)propanoic acid
CID 141211626
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate (CID 58370457) is ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is CCOC(=O)C(c1ccc([N+](=O)[O-])c(C)c1)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is MBQQUDCQKNFQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-4-26-15(23)14(11-5-6-12(22(24)25)9(2)7-11)21-10(3)8-13(20-21)16(17,18)19/h5-8,14H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate?
ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 371.32 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 58370457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).