ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C18H14F3N3O2 — CID 153370153

IUPACethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccnc2)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-14(11-24(23-16)12-6-5-9-22-10-12)13-7-3-4-8-15(13)18(19,20)21/h3-11H,2H2,1H3
InChIKeyUNOGJQWZEKWMRQ-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.13
Rot. Bonds4

About ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 153370153) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID153370153
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Nameethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cccnc2)cc1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-14(11-24(23-16)12-6-5-9-22-10-12)13-7-3-4-8-15(13)18(19,20)21/h3-11H,2H2,1H3
InChIKeyUNOGJQWZEKWMRQ-UHFFFAOYSA-N
XLogP4.13
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 153370153) is ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccnc2)cc1-c1ccccc1C(F)(F)F.
What is the InChIKey of ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is UNOGJQWZEKWMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-14(11-24(23-16)12-6-5-9-22-10-12)13-7-3-4-8-15(13)18(19,20)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pyridin-3-yl-4-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 153370153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).