ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate

C16H14Cl2F3N3O4 — CID 24729116

IUPACethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate
SMILESCCCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2F3N3O4/c1-3-5-11-13(24(26)27)14(15(25)28-4-2)23(22-11)12-9(17)6-8(7-10(12)18)16(19,20)21/h6-7H,3-5H2,1-2H3
InChIKeyCNZAAJOYUANDDV-UHFFFAOYSA-N
MW440.21 g/mol
LogP5.24
Rot. Bonds6

About ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate

ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate (PubChem CID 24729116) has the molecular formula C16H14Cl2F3N3O4 and a molecular weight of 440.21 g/mol. Its IUPAC name is ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate
PubChem CID24729116
Molecular FormulaC16H14Cl2F3N3O4
Molecular Weight440.21 g/mol
Exact Mass439.03
IUPAC Nameethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate
SMILESCCCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2F3N3O4/c1-3-5-11-13(24(26)27)14(15(25)28-4-2)23(22-11)12-9(17)6-8(7-10(12)18)16(19,20)21/h6-7H,3-5H2,1-2H3
InChIKeyCNZAAJOYUANDDV-UHFFFAOYSA-N
XLogP5.24
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.21
LogP ≤ 55.24
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

ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-nitroindazole-6-carboxylate
CID 19737188
ethyl 5-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methoxypyrazole-3-carboxylate
CID 54490511
N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 14098147
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
ethoxycarbonyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-3-propylbenzoate
CID 162227165
ethyl 3-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-1-methylpyrazole-4-carboxylate
CID 139934938
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 3-methyl-4-nitro-1-propan-2-ylpyrazole-5-carboxylate
CID 135265179
ethyl 3-methyl-4-nitro-1-propylpyrazole-5-carboxylate
CID 71650999
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methyl-4-propylsulfonylpyrazol-5-amine
CID 22618476
ethyl 4-[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 90450015
ethyl 2-bromo-3-nitro-5-(trifluoromethyl)benzoate
CID 135079157

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate (CID 24729116) is ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate is CCCc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(C(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate?
The InChIKey is CNZAAJOYUANDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F3N3O4/c1-3-5-11-13(24(26)27)14(15(25)28-4-2)23(22-11)12-9(17)6-8(7-10(12)18)16(19,20)21/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate?
ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate has a molecular weight of 440.21 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitro-3-propylpyrazole-5-carboxylate is sourced from PubChem (CID 24729116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).