1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one

C17H29N3O — CID 163401121

IUPAC1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one
SMILESCCCC(=O)CCN1CCC(n2cc(C(C)C)cn2)CC1
InChIInChI=1S/C17H29N3O/c1-4-5-17(21)8-11-19-9-6-16(7-10-19)20-13-15(12-18-20)14(2)3/h12-14,16H,4-11H2,1-3H3
InChIKeyYPGNKQNSASPDBE-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.40
Rot. Bonds7

About 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one

1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one (PubChem CID 163401121) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one
PubChem CID163401121
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one
SMILESCCCC(=O)CCN1CCC(n2cc(C(C)C)cn2)CC1
InChIInChI=1S/C17H29N3O/c1-4-5-17(21)8-11-19-9-6-16(7-10-19)20-13-15(12-18-20)14(2)3/h12-14,16H,4-11H2,1-3H3
InChIKeyYPGNKQNSASPDBE-UHFFFAOYSA-N
XLogP3.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one?
The IUPAC name of 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one (CID 163401121) is 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one.
What is the SMILES notation for 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one?
The canonical SMILES for 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one is CCCC(=O)CCN1CCC(n2cc(C(C)C)cn2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one?
The InChIKey is YPGNKQNSASPDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-4-5-17(21)8-11-19-9-6-16(7-10-19)20-13-15(12-18-20)14(2)3/h12-14,16H,4-11H2,1-3H3.
What are the key properties of 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one?
1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one has a molecular weight of 291.44 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylpyrazol-1-yl)piperidin-1-yl]hexan-3-one is sourced from PubChem (CID 163401121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).