1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol

C16H29ClN4O — CID 110929417

IUPAC1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol
SMILESCC(C)c1nn(C)c(Cl)c1CNCCCN1CCC(O)CC1
InChIInChI=1S/C16H29ClN4O/c1-12(2)15-14(16(17)20(3)19-15)11-18-7-4-8-21-9-5-13(22)6-10-21/h12-13,18,22H,4-11H2,1-3H3
InChIKeyQSWJYGLPXMRARZ-UHFFFAOYSA-N
MW328.89 g/mol
LogP2.13
Rot. Bonds7

About 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol

1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol (PubChem CID 110929417) has the molecular formula C16H29ClN4O and a molecular weight of 328.89 g/mol. Its IUPAC name is 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol
PubChem CID110929417
Molecular FormulaC16H29ClN4O
Molecular Weight328.89 g/mol
Exact Mass328.20
IUPAC Name1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol
SMILESCC(C)c1nn(C)c(Cl)c1CNCCCN1CCC(O)CC1
InChIInChI=1S/C16H29ClN4O/c1-12(2)15-14(16(17)20(3)19-15)11-18-7-4-8-21-9-5-13(22)6-10-21/h12-13,18,22H,4-11H2,1-3H3
InChIKeyQSWJYGLPXMRARZ-UHFFFAOYSA-N
XLogP2.13
TPSA53.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol?
The IUPAC name of 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol (CID 110929417) is 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol.
What is the SMILES notation for 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol?
The canonical SMILES for 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol is CC(C)c1nn(C)c(Cl)c1CNCCCN1CCC(O)CC1.
What is the InChIKey of 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol?
The InChIKey is QSWJYGLPXMRARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClN4O/c1-12(2)15-14(16(17)20(3)19-15)11-18-7-4-8-21-9-5-13(22)6-10-21/h12-13,18,22H,4-11H2,1-3H3.
What are the key properties of 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol?
1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol has a molecular weight of 328.89 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-chloro-1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propyl]piperidin-4-ol is sourced from PubChem (CID 110929417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).