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

C20H23N3O2 — CID 56746397

IUPAC3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
SMILESCCc1cn[nH]c1C1CCN(Cc2coc3ccccc3c2=O)CC1
InChIInChI=1S/C20H23N3O2/c1-2-14-11-21-22-19(14)15-7-9-23(10-8-15)12-16-13-25-18-6-4-3-5-17(18)20(16)24/h3-6,11,13,15H,2,7-10,12H2,1H3,(H,21,22)
InChIKeyBVMGNBXIEONVFB-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.46
Rot. Bonds4

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

3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one (PubChem CID 56746397) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
PubChem CID56746397
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one
SMILESCCc1cn[nH]c1C1CCN(Cc2coc3ccccc3c2=O)CC1
InChIInChI=1S/C20H23N3O2/c1-2-14-11-21-22-19(14)15-7-9-23(10-8-15)12-16-13-25-18-6-4-3-5-17(18)20(16)24/h3-6,11,13,15H,2,7-10,12H2,1H3,(H,21,22)
InChIKeyBVMGNBXIEONVFB-UHFFFAOYSA-N
XLogP3.46
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one (CID 56746397) is 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one is CCc1cn[nH]c1C1CCN(Cc2coc3ccccc3c2=O)CC1.
What is the InChIKey of 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
The InChIKey is BVMGNBXIEONVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-2-14-11-21-22-19(14)15-7-9-23(10-8-15)12-16-13-25-18-6-4-3-5-17(18)20(16)24/h3-6,11,13,15H,2,7-10,12H2,1H3,(H,21,22).
What are the key properties of 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one?
3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one has a molecular weight of 337.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 56746397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).