ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C19H13Cl2F3N2O3 — CID 163255907

IUPACethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C3C=C(Cl)C(Cl)=CC3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H13Cl2F3N2O3/c1-2-29-18(28)13-9-25-26(17(13)19(22,23)24)11-5-3-10(4-6-11)12-7-14(20)15(21)8-16(12)27/h3-9,12H,2H2,1H3
InChIKeyLWLDSSUIAJMQFJ-UHFFFAOYSA-N
MW445.22 g/mol
LogP4.98
Rot. Bonds4

About ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 163255907) has the molecular formula C19H13Cl2F3N2O3 and a molecular weight of 445.22 g/mol. Its IUPAC name is ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID163255907
Molecular FormulaC19H13Cl2F3N2O3
Molecular Weight445.22 g/mol
Exact Mass444.03
IUPAC Nameethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C3C=C(Cl)C(Cl)=CC3=O)cc2)c1C(F)(F)F
InChIInChI=1S/C19H13Cl2F3N2O3/c1-2-29-18(28)13-9-25-26(17(13)19(22,23)24)11-5-3-10(4-6-11)12-7-14(20)15(21)8-16(12)27/h3-9,12H,2H2,1H3
InChIKeyLWLDSSUIAJMQFJ-UHFFFAOYSA-N
XLogP4.98
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.22
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 162647409
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
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CID 168653430
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 1-[4-[(3,4-dichlorophenyl)sulfonylamino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2808548
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
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 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585142

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 163255907) is ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C3C=C(Cl)C(Cl)=CC3=O)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is LWLDSSUIAJMQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F3N2O3/c1-2-29-18(28)13-9-25-26(17(13)19(22,23)24)11-5-3-10(4-6-11)12-7-14(20)15(21)8-16(12)27/h3-9,12H,2H2,1H3.
What are the key properties of ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 445.22 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(3,4-dichloro-6-oxocyclohexa-2,4-dien-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 163255907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).