ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate

C13H11F3N2O2 — CID 170757143

IUPACethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-13(19)9-5-17-18(7-9)6-8-3-10(14)12(16)11(15)4-8/h3-5,7H,2,6H2,1H3
InChIKeyFJTCNDAIEXWQES-UHFFFAOYSA-N
MW284.24 g/mol
LogP2.53
Rot. Bonds4

About ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 170757143) has the molecular formula C13H11F3N2O2 and a molecular weight of 284.24 g/mol. Its IUPAC name is ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID170757143
Molecular FormulaC13H11F3N2O2
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Nameethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C13H11F3N2O2/c1-2-20-13(19)9-5-17-18(7-9)6-8-3-10(14)12(16)11(15)4-8/h3-5,7H,2,6H2,1H3
InChIKeyFJTCNDAIEXWQES-UHFFFAOYSA-N
XLogP2.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(2-fluoro-4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 102877159
ethyl 1-[(2-amino-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 81498624
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 1-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]pyrazole-4-carboxylate
CID 135353252
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
1-[[3-(2-bromoethyl)-5-ethoxycarbonylphenyl]methyl]pyrazole-4-carboxylic acid
CID 54231623
ethyl 1-[[4-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 156771833
ethyl 1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxylate
CID 79969271
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107905461
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate (CID 170757143) is ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is FJTCNDAIEXWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2/c1-2-20-13(19)9-5-17-18(7-9)6-8-3-10(14)12(16)11(15)4-8/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 284.24 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 170757143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).