ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H17F3N6O3 — CID 112819968

IUPACethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)C(C)n3cncn3)cc2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N6O3/c1-3-30-17(29)14-8-23-27(15(14)18(19,20)21)13-6-4-12(5-7-13)25-16(28)11(2)26-10-22-9-24-26/h4-11H,3H2,1-2H3,(H,25,28)
InChIKeyVGRSKTHKFYXMQI-UHFFFAOYSA-N
MW422.37 g/mol
LogP2.86
Rot. Bonds6

About ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 112819968) has the molecular formula C18H17F3N6O3 and a molecular weight of 422.37 g/mol. Its IUPAC name is ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID112819968
Molecular FormulaC18H17F3N6O3
Molecular Weight422.37 g/mol
Exact Mass422.13
IUPAC Nameethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)C(C)n3cncn3)cc2)c1C(F)(F)F
InChIInChI=1S/C18H17F3N6O3/c1-3-30-17(29)14-8-23-27(15(14)18(19,20)21)13-6-4-12(5-7-13)25-16(28)11(2)26-10-22-9-24-26/h4-11H,3H2,1-2H3,(H,25,28)
InChIKeyVGRSKTHKFYXMQI-UHFFFAOYSA-N
XLogP2.86
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-[4-(2-aminopentanoylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119293969
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
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CID 52583500
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CID 43074479
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CID 54547036
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
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CID 55624638
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CID 43074523
ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55963811
ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 112819968) is ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)C(C)n3cncn3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VGRSKTHKFYXMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O3/c1-3-30-17(29)14-8-23-27(15(14)18(19,20)21)13-6-4-12(5-7-13)25-16(28)11(2)26-10-22-9-24-26/h4-11H,3H2,1-2H3,(H,25,28).
What are the key properties of ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 422.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[2-(1,2,4-triazol-1-yl)propanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 112819968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).