3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene

C34H27Br2F7N6O2 — CID 161133235

IUPAC3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene
SMILESCCn1[nH]c(-c2cncc(Br)c2)cc1=O.CCn1nc(-c2cncc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.Fc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3O.C10H10BrN3O.C7H4F4/c1-2-24-16(8-15(23-24)11-7-13(18)10-22-9-11)25-14-5-3-12(4-6-14)17(19,20)21;1-2-14-10(15)4-9(13-14)7-3-8(11)6-12-5-7;8-6-3-1-5(2-4-6)7(9,10)11/h3-10H,2H2,1H3;3-6,13H,2H2,1H3;1-4H
InChIKeyUMLWTUCONMQCDD-UHFFFAOYSA-N
MW844.42 g/mol
LogP10.40
Rot. Bonds6

About 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene

3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene (PubChem CID 161133235) has the molecular formula C34H27Br2F7N6O2 and a molecular weight of 844.42 g/mol. Its IUPAC name is 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene
PubChem CID161133235
Molecular FormulaC34H27Br2F7N6O2
Molecular Weight844.42 g/mol
Exact Mass842.05
IUPAC Name3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene
SMILESCCn1[nH]c(-c2cncc(Br)c2)cc1=O.CCn1nc(-c2cncc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.Fc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13BrF3N3O.C10H10BrN3O.C7H4F4/c1-2-24-16(8-15(23-24)11-7-13(18)10-22-9-11)25-14-5-3-12(4-6-14)17(19,20)21;1-2-14-10(15)4-9(13-14)7-3-8(11)6-12-5-7;8-6-3-1-5(2-4-6)7(9,10)11/h3-10H,2H2,1H3;3-6,13H,2H2,1H3;1-4H
InChIKeyUMLWTUCONMQCDD-UHFFFAOYSA-N
XLogP10.40
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.42
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene?
The IUPAC name of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene (CID 161133235) is 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene?
The canonical SMILES for 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene is CCn1[nH]c(-c2cncc(Br)c2)cc1=O.CCn1nc(-c2cncc(Br)c2)cc1Oc1ccc(C(F)(F)F)cc1.Fc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene?
The InChIKey is UMLWTUCONMQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3O.C10H10BrN3O.C7H4F4/c1-2-24-16(8-15(23-24)11-7-13(18)10-22-9-11)25-14-5-3-12(4-6-14)17(19,20)21;1-2-14-10(15)4-9(13-14)7-3-8(11)6-12-5-7;8-6-3-1-5(2-4-6)7(9,10)11/h3-10H,2H2,1H3;3-6,13H,2H2,1H3;1-4H.
What are the key properties of 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene?
3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene has a molecular weight of 844.42 g/mol, XLogP of 10.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[1-ethyl-5-[4-(trifluoromethyl)phenoxy]pyrazol-3-yl]pyridine;5-(5-bromo-3-pyridinyl)-2-ethyl-1H-pyrazol-3-one;1-fluoro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 161133235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).