1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride

C17H31ClN4O2 — CID 118741629

IUPAC1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride
SMILESCOC(C)(C)C(=O)N1CCC(c2cc(CN(C)C)n(C)n2)CC1.Cl
InChIInChI=1S/C17H30N4O2.ClH/c1-17(2,23-6)16(22)21-9-7-13(8-10-21)15-11-14(12-19(3)4)20(5)18-15;/h11,13H,7-10,12H2,1-6H3;1H
InChIKeyBKBFHOAOKHCGDI-UHFFFAOYSA-N
MW358.91 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride

1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride (PubChem CID 118741629) has the molecular formula C17H31ClN4O2 and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride
PubChem CID118741629
Molecular FormulaC17H31ClN4O2
Molecular Weight358.91 g/mol
Exact Mass358.21
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride
SMILESCOC(C)(C)C(=O)N1CCC(c2cc(CN(C)C)n(C)n2)CC1.Cl
InChIInChI=1S/C17H30N4O2.ClH/c1-17(2,23-6)16(22)21-9-7-13(8-10-21)15-11-14(12-19(3)4)20(5)18-15;/h11,13H,7-10,12H2,1-6H3;1H
InChIKeyBKBFHOAOKHCGDI-UHFFFAOYSA-N
XLogP2.03
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride (CID 118741629) is 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride is COC(C)(C)C(=O)N1CCC(c2cc(CN(C)C)n(C)n2)CC1.Cl.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride?
The InChIKey is BKBFHOAOKHCGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.ClH/c1-17(2,23-6)16(22)21-9-7-13(8-10-21)15-11-14(12-19(3)4)20(5)18-15;/h11,13H,7-10,12H2,1-6H3;1H.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride?
1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride has a molecular weight of 358.91 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 118741629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).