ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

C21H20F3N3O4 — CID 118510628

IUPACethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C21H20F3N3O4/c1-3-30-20(29)11-4-6-12(7-5-11)25-19(28)18-15-9-8-14(31-15)17(18)13-10-16(21(22,23)24)26-27(13)2/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,25,28)/t14-,15+/m0/s1
InChIKeyMBTLCRFJVAONHB-LSDHHAIUSA-N
MW435.40 g/mol
LogP3.57
Rot. Bonds5

About ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (PubChem CID 118510628) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
PubChem CID118510628
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Nameethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@H]2O3)cc1
InChIInChI=1S/C21H20F3N3O4/c1-3-30-20(29)11-4-6-12(7-5-11)25-19(28)18-15-9-8-14(31-15)17(18)13-10-16(21(22,23)24)26-27(13)2/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,25,28)/t14-,15+/m0/s1
InChIKeyMBTLCRFJVAONHB-LSDHHAIUSA-N
XLogP3.57
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791006
4-[(2-Ethyl-2H-pyrazole-3-carbonyl)-amino]-benzoic acid isopropyl ester
CID 841888
ethyl 4-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]carbonyl}amino)benzoate
CID 972049
[1-(4-Carbamoylanilino)-1-oxopropan-2-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 16278673
Methyl 4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)acetamido)benzoate
CID 856356
[2-(2-Fluoro-4-methylanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4791067
ethyl 4-[({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}carbonyl)amino]benzoate
CID 16193480
ethyl 4-{[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]amino}benzoate
CID 16026493
Ethyl 4-[3-(3,5-dimethyl-1H-pyrazol-1-YL)butanamido]benzoate
CID 16026601
4-(3,5-Dimethyl-pyrazol-1-yl)-benzoic acid isopropyl ester
CID 890111
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2125747
ethyl 4-{[(3-methyl-1-phenyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 20861286

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (CID 118510628) is ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@H]2O3)cc1.
What is the InChIKey of ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The InChIKey is MBTLCRFJVAONHB-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-3-30-20(29)11-4-6-12(7-5-11)25-19(28)18-15-9-8-14(31-15)17(18)13-10-16(21(22,23)24)26-27(13)2/h4-7,10,14-15H,3,8-9H2,1-2H3,(H,25,28)/t14-,15+/m0/s1.
What are the key properties of ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate has a molecular weight of 435.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118510628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).