[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone

C23H31N3O2 — CID 126463692

IUPAC[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
SMILESCC1(C)CC(C(=O)N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)CCO1
InChIInChI=1S/C23H31N3O2/c1-23(2)15-19(10-13-28-23)22(27)26-11-8-18(9-12-26)21-20(16-24-25-21)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,25)
InChIKeyJDADLAJGRFRLSD-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.91
Rot. Bonds4

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

[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone (PubChem CID 126463692) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone.

Molecular Properties

Compound Name[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
PubChem CID126463692
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
SMILESCC1(C)CC(C(=O)N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)CCO1
InChIInChI=1S/C23H31N3O2/c1-23(2)15-19(10-13-28-23)22(27)26-11-8-18(9-12-26)21-20(16-24-25-21)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,25)
InChIKeyJDADLAJGRFRLSD-UHFFFAOYSA-N
XLogP3.91
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
The IUPAC name of [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone (CID 126463692) is [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone.
What is the SMILES notation for [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
The canonical SMILES for [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone is CC1(C)CC(C(=O)N2CCC(c3[nH]ncc3Cc3ccccc3)CC2)CCO1.
What is the InChIKey of [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
The InChIKey is JDADLAJGRFRLSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-23(2)15-19(10-13-28-23)22(27)26-11-8-18(9-12-26)21-20(16-24-25-21)14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,25).
What are the key properties of [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone?
[4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone has a molecular weight of 381.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(2,2-dimethyloxan-4-yl)methanone is sourced from PubChem (CID 126463692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).