ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C12H9ClF3N3O2 — CID 139235487

IUPACethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)7-6-18-19(9(7)12(14,15)16)10-8(13)4-3-5-17-10/h3-6H,2H2,1H3
InChIKeyIFHJBMUXYRBGEX-UHFFFAOYSA-N
MW319.67 g/mol
LogP3.12
Rot. Bonds3

About ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 139235487) has the molecular formula C12H9ClF3N3O2 and a molecular weight of 319.67 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID139235487
Molecular FormulaC12H9ClF3N3O2
Molecular Weight319.67 g/mol
Exact Mass319.03
IUPAC Nameethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)7-6-18-19(9(7)12(14,15)16)10-8(13)4-3-5-17-10/h3-6H,2H2,1H3
InChIKeyIFHJBMUXYRBGEX-UHFFFAOYSA-N
XLogP3.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.67
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 139235487) is ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is IFHJBMUXYRBGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2/c1-2-21-11(20)7-6-18-19(9(7)12(14,15)16)10-8(13)4-3-5-17-10/h3-6H,2H2,1H3.
What are the key properties of ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 319.67 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 139235487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).