[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C14H12BrF3N4O — CID 126946750

IUPAC[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C14H12BrF3N4O/c15-10-6-20-22(7-10)11-3-4-21(8-11)13(23)9-1-2-12(19-5-9)14(16,17)18/h1-2,5-7,11H,3-4,8H2
InChIKeyFSNPZMJFELIBEK-UHFFFAOYSA-N
MW389.18 g/mol
LogP3.15
Rot. Bonds2

About [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 126946750) has the molecular formula C14H12BrF3N4O and a molecular weight of 389.18 g/mol. Its IUPAC name is [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID126946750
Molecular FormulaC14H12BrF3N4O
Molecular Weight389.18 g/mol
Exact Mass388.01
IUPAC Name[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)nc1)N1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C14H12BrF3N4O/c15-10-6-20-22(7-10)11-3-4-21(8-11)13(23)9-1-2-12(19-5-9)14(16,17)18/h1-2,5-7,11H,3-4,8H2
InChIKeyFSNPZMJFELIBEK-UHFFFAOYSA-N
XLogP3.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 62917121
1-[1-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945176
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
[3-(methylamino)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119413882
(4-aminopiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119375608
[3-(methylamino)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119491784
(3-pyrimidin-2-yloxypyrrolidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 122243290
3-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]cyclobutan-1-one
CID 138978128
[4-(aminomethyl)piperidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone;dihydrochloride
CID 119423684
4-(fluoromethyl)-1-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 126899694
4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
phenyl-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]methanone
CID 33497333

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 126946750) is [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is O=C(c1ccc(C(F)(F)F)nc1)N1CCC(n2cc(Br)cn2)C1.
What is the InChIKey of [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is FSNPZMJFELIBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N4O/c15-10-6-20-22(7-10)11-3-4-21(8-11)13(23)9-1-2-12(19-5-9)14(16,17)18/h1-2,5-7,11H,3-4,8H2.
What are the key properties of [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 389.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 126946750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).