ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H16F3N3O3 — CID 86778975

IUPACethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(CC)noc2C)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-4-11-9(8(3)23-19-11)6-20-7-10(13(21)22-5-2)12(18-20)14(15,16)17/h7H,4-6H2,1-3H3
InChIKeyDBVXTAJXBPERRS-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.99
Rot. Bonds5

About ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 86778975) has the molecular formula C14H16F3N3O3 and a molecular weight of 331.29 g/mol. Its IUPAC name is ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID86778975
Molecular FormulaC14H16F3N3O3
Molecular Weight331.29 g/mol
Exact Mass331.11
IUPAC Nameethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2c(CC)noc2C)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O3/c1-4-11-9(8(3)23-19-11)6-20-7-10(13(21)22-5-2)12(18-20)14(15,16)17/h7H,4-6H2,1-3H3
InChIKeyDBVXTAJXBPERRS-UHFFFAOYSA-N
XLogP2.99
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
ethyl 1-[(2-chloropyrimidin-5-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 121366516
ethyl 1-[(1-methyl-2-oxo-4-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 155948034
ethyl 1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 66678093
2-[4-methoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
CID 121213295
ethyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]imidazole-4-carboxylate
CID 114203747
1-(methoxymethyl)-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175233372
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
ethyl 3-iodo-1-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxylate
CID 122155131
(5-methyl-1,2-oxazol-3-yl) 1-methyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 162543139
ethyl 3-[[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)triazol-1-yl]methyl]-1,2-oxazole-5-carboxylate
CID 167809218
3,4-diethyl-5-methyl-1,2-oxazole
CID 59688885

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 86778975) is ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2c(CC)noc2C)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DBVXTAJXBPERRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3/c1-4-11-9(8(3)23-19-11)6-20-7-10(13(21)22-5-2)12(18-20)14(15,16)17/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 331.29 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-ethyl-5-methyl-1,2-oxazol-4-yl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 86778975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).