(1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C13H19F3N4O — CID 70779880

IUPAC(1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCC(C)n1cc(C(=O)N2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C13H19F3N4O/c1-10(2)20-8-11(7-17-20)12(21)19-5-3-18(4-6-19)9-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNWRTWSNWDGSFBK-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.78
Rot. Bonds3

About (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 70779880) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID70779880
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name(1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCC(C)n1cc(C(=O)N2CCN(CC(F)(F)F)CC2)cn1
InChIInChI=1S/C13H19F3N4O/c1-10(2)20-8-11(7-17-20)12(21)19-5-3-18(4-6-19)9-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3
InChIKeyNWRTWSNWDGSFBK-UHFFFAOYSA-N
XLogP1.78
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 70779880) is (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is CC(C)n1cc(C(=O)N2CCN(CC(F)(F)F)CC2)cn1.
What is the InChIKey of (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is NWRTWSNWDGSFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-10(2)20-8-11(7-17-20)12(21)19-5-3-18(4-6-19)9-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3.
What are the key properties of (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 304.32 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-ylpyrazol-4-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70779880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).