methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate

C23H21F3N4O5 — CID 68993299

IUPACmethyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21F3N4O5/c1-34-21(32)18(28-22(33)35-14-15-8-4-2-5-9-15)12-27-20(31)17-13-30(16-10-6-3-7-11-16)29-19(17)23(24,25)26/h2-11,13,18H,12,14H2,1H3,(H,27,31)(H,28,33)
InChIKeyYRZGIEKHRVRILH-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.09
Rot. Bonds8

About methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate

methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate (PubChem CID 68993299) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate
PubChem CID68993299
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Namemethyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H21F3N4O5/c1-34-21(32)18(28-22(33)35-14-15-8-4-2-5-9-15)12-27-20(31)17-13-30(16-10-6-3-7-11-16)29-19(17)23(24,25)26/h2-11,13,18H,12,14H2,1H3,(H,27,31)(H,28,33)
InChIKeyYRZGIEKHRVRILH-UHFFFAOYSA-N
XLogP3.09
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-(1-(4-fluorophenyl)-4-isopropyl-7-oxo-1H-pyrazolo[3,4-d]pyridazin-6(7H)-yl)acetate
CID 16847118
[(6R)-8-oxo-2-(2-phenylethyl)-4,5,6,7-tetrahydropyrazolo[4,3-e][1,4]diazepin-6-yl]methyl benzoate
CID 45486103
[2-(3-Fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842041
[2-(4-Fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842112
[2-(2-Fluoroanilino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 7842116
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842160
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842162
[2-Oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842164
[2-(Tert-butylamino)-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842168
[2-Oxo-2-(pentan-3-ylamino)ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842171
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842172
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 7842174

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate (CID 68993299) is methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate is COC(=O)C(CNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate?
The InChIKey is YRZGIEKHRVRILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-34-21(32)18(28-22(33)35-14-15-8-4-2-5-9-15)12-27-20(31)17-13-30(16-10-6-3-7-11-16)29-19(17)23(24,25)26/h2-11,13,18H,12,14H2,1H3,(H,27,31)(H,28,33).
What are the key properties of methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate?
methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate has a molecular weight of 490.44 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenylmethoxycarbonylamino)-3-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 68993299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).