ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C20H17F3N4O3S — CID 31971388

IUPACethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)/C=C/c3csc(C)n3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-3-30-19(29)16-10-24-27(18(16)20(21,22)23)15-7-4-13(5-8-15)26-17(28)9-6-14-11-31-12(2)25-14/h4-11H,3H2,1-2H3,(H,26,28)/b9-6+
InChIKeyZDPWBSPOKMDLRY-RMKNXTFCSA-N
MW450.44 g/mol
LogP4.48
Rot. Bonds6

About ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 31971388) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID31971388
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Nameethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(NC(=O)/C=C/c3csc(C)n3)cc2)c1C(F)(F)F
InChIInChI=1S/C20H17F3N4O3S/c1-3-30-19(29)16-10-24-27(18(16)20(21,22)23)15-7-4-13(5-8-15)26-17(28)9-6-14-11-31-12(2)25-14/h4-11H,3H2,1-2H3,(H,26,28)/b9-6+
InChIKeyZDPWBSPOKMDLRY-RMKNXTFCSA-N
XLogP4.48
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[(6-methylpyridine-2-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074523
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
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-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 1-[4-[(5-pyridin-4-yl-1,2-oxazole-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 112845415
ethyl 1-[4-[4-(thiophene-3-carbonylamino)butanoylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074489
ethyl 1-[4-[(1-cyanocyclopentanecarbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55624638

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 31971388) is ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(NC(=O)/C=C/c3csc(C)n3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is ZDPWBSPOKMDLRY-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-3-30-19(29)16-10-24-27(18(16)20(21,22)23)15-7-4-13(5-8-15)26-17(28)9-6-14-11-31-12(2)25-14/h4-11H,3H2,1-2H3,(H,26,28)/b9-6+.
What are the key properties of ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 450.44 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 31971388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).