ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C16H11F4N3O2 — CID 134610524

IUPACethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc3ncccc3cc2F)c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-8-22-23(14(10)16(18,19)20)13-7-12-9(6-11(13)17)4-3-5-21-12/h3-8H,2H2,1H3
InChIKeyMPFPVWIAOPKMIX-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.76
Rot. Bonds3

About ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134610524) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134610524
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Nameethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc3ncccc3cc2F)c1C(F)(F)F
InChIInChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-8-22-23(14(10)16(18,19)20)13-7-12-9(6-11(13)17)4-3-5-21-12/h3-8H,2H2,1H3
InChIKeyMPFPVWIAOPKMIX-UHFFFAOYSA-N
XLogP3.76
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 5-cyclopropyl-1-[6-(trifluoromethyl)quinolin-7-yl]pyrazole-4-carboxylate
CID 22268014
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
ethyl 6-hydroxyquinoline-7-carboxylate
CID 133084141
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585255
ethyl 1-(2-methylimidazo[1,2-a]pyridin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610541
ethyl 1-[4-[(2-methylsulfanylpyridine-3-carbonyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074499

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 134610524) is ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc3ncccc3cc2F)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is MPFPVWIAOPKMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c1-2-25-15(24)10-8-22-23(14(10)16(18,19)20)13-7-12-9(6-11(13)17)4-3-5-21-12/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 353.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134610524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).