ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H20F3N5O3 — CID 55963811

IUPACethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)Cn3ccnc3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H20F3N5O3/c1-3-31-19(30)16-10-25-28(17(16)20(21,22)23)15-6-4-14(5-7-15)18(29)26-13(2)11-27-9-8-24-12-27/h4-10,12-13H,3,11H2,1-2H3,(H,26,29)
InChIKeyVVDQDEDBRMJKNZ-UHFFFAOYSA-N
MW435.41 g/mol
LogP3.08
Rot. Bonds7

About ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55963811) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55963811
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Nameethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)Cn3ccnc3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H20F3N5O3/c1-3-31-19(30)16-10-25-28(17(16)20(21,22)23)15-6-4-14(5-7-15)18(29)26-13(2)11-27-9-8-24-12-27/h4-10,12-13H,3,11H2,1-2H3,(H,26,29)
InChIKeyVVDQDEDBRMJKNZ-UHFFFAOYSA-N
XLogP3.08
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 47055633
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585142
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112819968
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55720294
ethyl 1-[4-[(3-acetamido-4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651709

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55963811) is ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)Cn3ccnc3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VVDQDEDBRMJKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c1-3-31-19(30)16-10-25-28(17(16)20(21,22)23)15-6-4-14(5-7-15)18(29)26-13(2)11-27-9-8-24-12-27/h4-10,12-13H,3,11H2,1-2H3,(H,26,29).
What are the key properties of ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 435.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55963811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).