[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone

C28H28N4O2 — CID 171834548

IUPAC[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3cccc(-c4ccc(CO)nc4)c3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C28H28N4O2/c1-20-16-27(32(30-20)26-8-3-2-4-9-26)28(34)31-14-12-21(13-15-31)22-6-5-7-23(17-22)24-10-11-25(19-33)29-18-24/h2-11,16-18,21,33H,12-15,19H2,1H3
InChIKeyKMUFTRSDGYYQHS-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.75
Rot. Bonds5

About [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone

[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone (PubChem CID 171834548) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
PubChem CID171834548
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CCC(c3cccc(-c4ccc(CO)nc4)c3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C28H28N4O2/c1-20-16-27(32(30-20)26-8-3-2-4-9-26)28(34)31-14-12-21(13-15-31)22-6-5-7-23(17-22)24-10-11-25(19-33)29-18-24/h2-11,16-18,21,33H,12-15,19H2,1H3
InChIKeyKMUFTRSDGYYQHS-UHFFFAOYSA-N
XLogP4.75
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
The IUPAC name of [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone (CID 171834548) is [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
The canonical SMILES for [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CCC(c3cccc(-c4ccc(CO)nc4)c3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
The InChIKey is KMUFTRSDGYYQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-20-16-27(32(30-20)26-8-3-2-4-9-26)28(34)31-14-12-21(13-15-31)22-6-5-7-23(17-22)24-10-11-25(19-33)29-18-24/h2-11,16-18,21,33H,12-15,19H2,1H3.
What are the key properties of [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone?
[4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone has a molecular weight of 452.56 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[6-(hydroxymethyl)-3-pyridinyl]phenyl]piperidin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 171834548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).