ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C21H20F3N3O4 — CID 78866198

IUPACethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)C(C)c3ccco3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H20F3N3O4/c1-4-30-20(29)16-12-25-27(18(16)21(22,23)24)15-9-7-14(8-10-15)19(28)26(3)13(2)17-6-5-11-31-17/h5-13H,4H2,1-3H3
InChIKeyOXOMIROVTMQKBX-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.49
Rot. Bonds6

About ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 78866198) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID78866198
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Nameethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N(C)C(C)c3ccco3)cc2)c1C(F)(F)F
InChIInChI=1S/C21H20F3N3O4/c1-4-30-20(29)16-12-25-27(18(16)21(22,23)24)15-9-7-14(8-10-15)19(28)26(3)13(2)17-6-5-11-31-17/h5-13H,4H2,1-3H3
InChIKeyOXOMIROVTMQKBX-UHFFFAOYSA-N
XLogP4.49
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-[methyl-[(1-phenylpyrazol-4-yl)methyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55650195
ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55911321
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate;hydrochloride
CID 119731837

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 78866198) is ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N(C)C(C)c3ccco3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is OXOMIROVTMQKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-4-30-20(29)16-12-25-27(18(16)21(22,23)24)15-9-7-14(8-10-15)19(28)26(3)13(2)17-6-5-11-31-17/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 435.40 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[1-(furan-2-yl)ethyl-methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 78866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).