3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one

C21H25N3O2 — CID 56715093

IUPAC3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
SMILESCC(C)c1cc(C2CCN(Cc3coc4ccccc4c3=O)CC2)[nH]n1
InChIInChI=1S/C21H25N3O2/c1-14(2)18-11-19(23-22-18)15-7-9-24(10-8-15)12-16-13-26-20-6-4-3-5-17(20)21(16)25/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyBWGUMJDKCBBUOT-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.02
Rot. Bonds4

About 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one

3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one (PubChem CID 56715093) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
PubChem CID56715093
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
SMILESCC(C)c1cc(C2CCN(Cc3coc4ccccc4c3=O)CC2)[nH]n1
InChIInChI=1S/C21H25N3O2/c1-14(2)18-11-19(23-22-18)15-7-9-24(10-8-15)12-16-13-26-20-6-4-3-5-17(20)21(16)25/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,23)
InChIKeyBWGUMJDKCBBUOT-UHFFFAOYSA-N
XLogP4.02
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one (CID 56715093) is 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one is CC(C)c1cc(C2CCN(Cc3coc4ccccc4c3=O)CC2)[nH]n1.
What is the InChIKey of 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
The InChIKey is BWGUMJDKCBBUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-14(2)18-11-19(23-22-18)15-7-9-24(10-8-15)12-16-13-26-20-6-4-3-5-17(20)21(16)25/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,22,23).
What are the key properties of 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one has a molecular weight of 351.45 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-propan-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 56715093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).