ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C12H8Cl2F3N3O2 — CID 146285471

IUPACethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(Cl)cncc2Cl)c1C(F)(F)F
InChIInChI=1S/C12H8Cl2F3N3O2/c1-2-22-11(21)6-3-19-20(10(6)12(15,16)17)9-7(13)4-18-5-8(9)14/h3-5H,2H2,1H3
InChIKeyDINNKIOTHKVZHG-UHFFFAOYSA-N
MW354.12 g/mol
LogP3.77
Rot. Bonds3

About ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146285471) has the molecular formula C12H8Cl2F3N3O2 and a molecular weight of 354.12 g/mol. Its IUPAC name is ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146285471
Molecular FormulaC12H8Cl2F3N3O2
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Nameethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2c(Cl)cncc2Cl)c1C(F)(F)F
InChIInChI=1S/C12H8Cl2F3N3O2/c1-2-22-11(21)6-3-19-20(10(6)12(15,16)17)9-7(13)4-18-5-8(9)14/h3-5H,2H2,1H3
InChIKeyDINNKIOTHKVZHG-UHFFFAOYSA-N
XLogP3.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
ethyl 1-[4-(3,4-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163255991
ethyl 1-[4-(3,5-dichloro-2-oxo-1-pyridinyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 162647409
ethyl 1-thieno[2,3-c]pyridin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610416
ethoxycarbonyl 1-(2,6-difluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 163524043
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146285471) is ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2c(Cl)cncc2Cl)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DINNKIOTHKVZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O2/c1-2-22-11(21)6-3-19-20(10(6)12(15,16)17)9-7(13)4-18-5-8(9)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 354.12 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146285471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).