2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

C13H15BrF3N3O — CID 4767726

IUPAC2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCCC1
InChIInChI=1S/C13H15BrF3N3O/c14-10-11(8-3-4-8)20(18-12(10)13(15,16)17)7-9(21)19-5-1-2-6-19/h8H,1-7H2
InChIKeyBKBCYIJVYBMOCK-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.16
Rot. Bonds3

About 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 4767726) has the molecular formula C13H15BrF3N3O and a molecular weight of 366.18 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
PubChem CID4767726
Molecular FormulaC13H15BrF3N3O
Molecular Weight366.18 g/mol
Exact Mass365.04
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone
SMILESO=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCCC1
InChIInChI=1S/C13H15BrF3N3O/c14-10-11(8-3-4-8)20(18-12(10)13(15,16)17)7-9(21)19-5-1-2-6-19/h8H,1-7H2
InChIKeyBKBCYIJVYBMOCK-UHFFFAOYSA-N
XLogP3.16
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone (CID 4767726) is 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is O=C(Cn1nc(C(F)(F)F)c(Br)c1C1CC1)N1CCCC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BKBCYIJVYBMOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3N3O/c14-10-11(8-3-4-8)20(18-12(10)13(15,16)17)7-9(21)19-5-1-2-6-19/h8H,1-7H2.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone?
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 366.18 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 4767726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).