ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate

C18H18F4N2O4 — CID 166964953

IUPACethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(O/C=C(\OCC)C(F)(F)F)c2F)c1
InChIInChI=1S/C18H18F4N2O4/c1-3-26-15(18(20,21)22)11-28-14-7-5-6-12(16(14)19)9-24-10-13(8-23-24)17(25)27-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b15-11-
InChIKeySNUAWLNGCYENJE-PTNGSMBKSA-N
MW402.34 g/mol
LogP4.07
Rot. Bonds8

About ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate (PubChem CID 166964953) has the molecular formula C18H18F4N2O4 and a molecular weight of 402.34 g/mol. Its IUPAC name is ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
PubChem CID166964953
Molecular FormulaC18H18F4N2O4
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Nameethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(O/C=C(\OCC)C(F)(F)F)c2F)c1
InChIInChI=1S/C18H18F4N2O4/c1-3-26-15(18(20,21)22)11-28-14-7-5-6-12(16(14)19)9-24-10-13(8-23-24)17(25)27-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b15-11-
InChIKeySNUAWLNGCYENJE-PTNGSMBKSA-N
XLogP4.07
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
1-[1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]phenoxy]methyl]pyrazol-4-yl]ethanone
CID 163702414
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
CID 170757143
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[[4-[(E)-4,4,4-trifluorobut-2-en-2-yl]oxyphenyl]methyl]pyrazole-4-carboxylate
CID 166738242
ethyl 1-[2-(3-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81499102

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate (CID 166964953) is ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cccc(O/C=C(\OCC)C(F)(F)F)c2F)c1.
What is the InChIKey of ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is SNUAWLNGCYENJE-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H18F4N2O4/c1-3-26-15(18(20,21)22)11-28-14-7-5-6-12(16(14)19)9-24-10-13(8-23-24)17(25)27-4-2/h5-8,10-11H,3-4,9H2,1-2H3/b15-11-.
What are the key properties of ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 402.34 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(Z)-2-ethoxy-3,3,3-trifluoroprop-1-enoxy]-2-fluorophenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 166964953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).