(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C11H14BrF3N4O — CID 51124653

IUPAC(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(F)(F)F)CC2)c1Br
InChIInChI=1S/C11H14BrF3N4O/c1-7-8(12)9(17-16-7)10(20)19-4-2-18(3-5-19)6-11(13,14)15/h2-6H2,1H3,(H,16,17)
InChIKeyAROVOXJZUUMBTD-UHFFFAOYSA-N
MW355.16 g/mol
LogP1.80
Rot. Bonds2

About (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 51124653) has the molecular formula C11H14BrF3N4O and a molecular weight of 355.16 g/mol. Its IUPAC name is (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID51124653
Molecular FormulaC11H14BrF3N4O
Molecular Weight355.16 g/mol
Exact Mass354.03
IUPAC Name(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCc1[nH]nc(C(=O)N2CCN(CC(F)(F)F)CC2)c1Br
InChIInChI=1S/C11H14BrF3N4O/c1-7-8(12)9(17-16-7)10(20)19-4-2-18(3-5-19)6-11(13,14)15/h2-6H2,1H3,(H,16,17)
InChIKeyAROVOXJZUUMBTD-UHFFFAOYSA-N
XLogP1.80
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 51124653) is (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is Cc1[nH]nc(C(=O)N2CCN(CC(F)(F)F)CC2)c1Br.
What is the InChIKey of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is AROVOXJZUUMBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N4O/c1-7-8(12)9(17-16-7)10(20)19-4-2-18(3-5-19)6-11(13,14)15/h2-6H2,1H3,(H,16,17).
What are the key properties of (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 355.16 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methyl-1H-pyrazol-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51124653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).