3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one

C14H23ClN4O2 — CID 56889784

IUPAC3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
SMILESCN(C)CC1(O)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3
InChIKeyZDKBNUHVUSAQBG-UHFFFAOYSA-N
MW314.82 g/mol
LogP0.84
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one (PubChem CID 56889784) has the molecular formula C14H23ClN4O2 and a molecular weight of 314.82 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
PubChem CID56889784
Molecular FormulaC14H23ClN4O2
Molecular Weight314.82 g/mol
Exact Mass314.15
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
SMILESCN(C)CC1(O)CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3
InChIKeyZDKBNUHVUSAQBG-UHFFFAOYSA-N
XLogP0.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one (CID 56889784) is 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one is CN(C)CC1(O)CCCN(C(=O)CCn2cc(Cl)cn2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
The InChIKey is ZDKBNUHVUSAQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one has a molecular weight of 314.82 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one is sourced from PubChem (CID 56889784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).