[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

C17H30N4O2 — CID 139007099

IUPAC[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(CC(C)(C)O)CC2C)n(C)n1
InChIInChI=1S/C17H30N4O2/c1-12(2)14-9-15(19(6)18-14)16(22)21-8-7-20(10-13(21)3)11-17(4,5)23/h9,12-13,23H,7-8,10-11H2,1-6H3
InChIKeyFGDKFEUXFRBUAR-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.46
Rot. Bonds4

About [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone

[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (PubChem CID 139007099) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
PubChem CID139007099
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Name[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CCN(CC(C)(C)O)CC2C)n(C)n1
InChIInChI=1S/C17H30N4O2/c1-12(2)14-9-15(19(6)18-14)16(22)21-8-7-20(10-13(21)3)11-17(4,5)23/h9,12-13,23H,7-8,10-11H2,1-6H3
InChIKeyFGDKFEUXFRBUAR-UHFFFAOYSA-N
XLogP1.46
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The IUPAC name of [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone (CID 139007099) is [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone.
What is the SMILES notation for [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The canonical SMILES for [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is CC(C)c1cc(C(=O)N2CCN(CC(C)(C)O)CC2C)n(C)n1.
What is the InChIKey of [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
The InChIKey is FGDKFEUXFRBUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-12(2)14-9-15(19(6)18-14)16(22)21-8-7-20(10-13(21)3)11-17(4,5)23/h9,12-13,23H,7-8,10-11H2,1-6H3.
What are the key properties of [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone?
[4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone has a molecular weight of 322.45 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxy-2-methylpropyl)-2-methylpiperazin-1-yl]-(1-methyl-3-propan-2-ylpyrazol-5-yl)methanone is sourced from PubChem (CID 139007099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).