methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate

C16H16F3N3O4 — CID 19342119

IUPACmethyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(COCC(F)(F)F)c2)cnn1C
InChIInChI=1S/C16H16F3N3O4/c1-22-13(15(24)25-2)12(7-20-22)21-14(23)11-5-3-4-10(6-11)8-26-9-16(17,18)19/h3-7H,8-9H2,1-2H3,(H,21,23)
InChIKeyBOYLIZCPRLPYLY-UHFFFAOYSA-N
MW371.32 g/mol
LogP2.54
Rot. Bonds6

About methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate

methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate (PubChem CID 19342119) has the molecular formula C16H16F3N3O4 and a molecular weight of 371.32 g/mol. Its IUPAC name is methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate
PubChem CID19342119
Molecular FormulaC16H16F3N3O4
Molecular Weight371.32 g/mol
Exact Mass371.11
IUPAC Namemethyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(COCC(F)(F)F)c2)cnn1C
InChIInChI=1S/C16H16F3N3O4/c1-22-13(15(24)25-2)12(7-20-22)21-14(23)11-5-3-4-10(6-11)8-26-9-16(17,18)19/h3-7H,8-9H2,1-2H3,(H,21,23)
InChIKeyBOYLIZCPRLPYLY-UHFFFAOYSA-N
XLogP2.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethylpyrazol-4-yl)-1-ethyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19339113
N-(furan-2-ylmethyl)-1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19398092
methyl 4-[[3-[(4-tert-butylphenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342284
N-[1-ethyl-5-(morpholine-4-carbonyl)pyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19584614
N-(furan-2-ylmethyl)-1-methyl-4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-5-carboxamide
CID 19398075
methyl 4-[[4-[(4-fluorophenoxy)methyl]benzoyl]amino]-1-methylpyrazole-5-carboxylate
CID 19342220
methyl 1-methyl-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]pyrazole-5-carboxylate
CID 19449798
N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19340299
methyl 4-[(4-chloro-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxylate
CID 19342342
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19407248
N-(1-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19405030

Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate (CID 19342119) is methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2cccc(COCC(F)(F)F)c2)cnn1C.
What is the InChIKey of methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate?
The InChIKey is BOYLIZCPRLPYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O4/c1-22-13(15(24)25-2)12(7-20-22)21-14(23)11-5-3-4-10(6-11)8-26-9-16(17,18)19/h3-7H,8-9H2,1-2H3,(H,21,23).
What are the key properties of methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate?
methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate has a molecular weight of 371.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[3-(2,2,2-trifluoroethoxymethyl)benzoyl]amino]pyrazole-5-carboxylate is sourced from PubChem (CID 19342119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).