methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate

C20H18F3N3O3S — CID 170838490

IUPACmethyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1)c1cccs1
InChIInChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyXCJKFSDARVULKK-IBGZPJMESA-N
MW437.44 g/mol
LogP4.08
Rot. Bonds5

About methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate

methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate (PubChem CID 170838490) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate
PubChem CID170838490
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC Namemethyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate
SMILESCOC(=O)[C@@](C)(NC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1)c1cccs1
InChIInChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1
InChIKeyXCJKFSDARVULKK-IBGZPJMESA-N
XLogP4.08
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate with MolForge

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Related Compounds

Pyrazole scaffold, 7b
CID 25218474
Pyrazole scaffold, 7c
CID 25218475
methyl 2-({[1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
CID 25218477
N-(1-hydroxy-2-methylpropan-2-yl)-1-(4-methylphenyl)-5-thiophen-2-ylpyrazole-3-carboxamide
CID 178295858
N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4265106
Ethyl 1-(2-fluorophenyl)-5-{3-[2-(thiophen-2-YL)acetamido]phenyl}-1H-pyrazole-3-carboxylate
CID 46094078
Ethyl 1-(3-fluorophenyl)-5-[3-(thiophene-2-amido)phenyl]-1H-pyrazole-3-carboxylate
CID 46094083
2-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-(thiophen-2-ylmethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 58832547
2-[3-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]-N-[(3-methylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 58832640
1-[5-[(2-aminopropanoylamino)methyl]thiophen-3-yl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 69298559
Methyl 2-[[[1-[5-[(2-aminopropanoylamino)methyl]thiophen-3-yl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]methyl]benzoate
CID 69299493
1-[5-[(2-aminopropanoylamino)methyl]thiophen-3-yl]-N-benzyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 69300920

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate?
The IUPAC name of methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate (CID 170838490) is methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate?
The canonical SMILES for methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate is COC(=O)[C@@](C)(NC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)n1)c1cccs1.
What is the InChIKey of methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate?
The InChIKey is XCJKFSDARVULKK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-12-10-15(25-26(12)14-7-4-6-13(11-14)20(21,22)23)17(27)24-19(2,18(28)29-3)16-8-5-9-30-16/h4-11H,1-3H3,(H,24,27)/t19-/m0/s1.
What are the key properties of methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate?
methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate has a molecular weight of 437.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 170838490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).