[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone

C23H24FN3O2 — CID 42097862

IUPAC[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1F)N1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C23H24FN3O2/c24-20-9-5-4-8-18(20)21-19(15-25-26-21)22(29)27-12-10-23(16-28,11-13-27)14-17-6-2-1-3-7-17/h1-9,15,28H,10-14,16H2,(H,25,26)
InChIKeyPGNFIVAJHJLPTL-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.67
Rot. Bonds5

About [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone

[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 42097862) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
PubChem CID42097862
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone
SMILESO=C(c1cn[nH]c1-c1ccccc1F)N1CCC(CO)(Cc2ccccc2)CC1
InChIInChI=1S/C23H24FN3O2/c24-20-9-5-4-8-18(20)21-19(15-25-26-21)22(29)27-12-10-23(16-28,11-13-27)14-17-6-2-1-3-7-17/h1-9,15,28H,10-14,16H2,(H,25,26)
InChIKeyPGNFIVAJHJLPTL-UHFFFAOYSA-N
XLogP3.67
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone (CID 42097862) is [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone is O=C(c1cn[nH]c1-c1ccccc1F)N1CCC(CO)(Cc2ccccc2)CC1.
What is the InChIKey of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is PGNFIVAJHJLPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-20-9-5-4-8-18(20)21-19(15-25-26-21)22(29)27-12-10-23(16-28,11-13-27)14-17-6-2-1-3-7-17/h1-9,15,28H,10-14,16H2,(H,25,26).
What are the key properties of [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone?
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 393.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 42097862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).