ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H12Cl2F3N3O3 — CID 162647409

IUPACethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-n3cc(Cl)cc(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N3O3/c1-2-29-17(28)13-8-24-26(15(13)18(21,22)23)12-5-3-11(4-6-12)25-9-10(19)7-14(20)16(25)27/h3-9H,2H2,1H3
InChIKeyXDTJONOWXPEWST-UHFFFAOYSA-N
MW446.21 g/mol
LogP4.53
Rot. Bonds4

About ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 162647409) has the molecular formula C18H12Cl2F3N3O3 and a molecular weight of 446.21 g/mol. Its IUPAC name is ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID162647409
Molecular FormulaC18H12Cl2F3N3O3
Molecular Weight446.21 g/mol
Exact Mass445.02
IUPAC Nameethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-n3cc(Cl)cc(Cl)c3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N3O3/c1-2-29-17(28)13-8-24-26(15(13)18(21,22)23)12-5-3-11(4-6-12)25-9-10(19)7-14(20)16(25)27/h3-9H,2H2,1H3
InChIKeyXDTJONOWXPEWST-UHFFFAOYSA-N
XLogP4.53
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255907
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2808548
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
1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-4-chloropyridin-2-one
CID 163255916
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
1-[4-[4-butanoyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]-3,4-dichloropyridin-2-one
CID 163256010
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 162647409) is ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-n3cc(Cl)cc(Cl)c3=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is XDTJONOWXPEWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O3/c1-2-29-17(28)13-8-24-26(15(13)18(21,22)23)12-5-3-11(4-6-12)25-9-10(19)7-14(20)16(25)27/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 446.21 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 162647409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).