4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide

C21H28N4O2 — CID 56715948

IUPAC4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1
InChIInChI=1S/C21H28N4O2/c1-24(2)20(26)8-9-21(27)25-12-10-17(11-13-25)19-15-18(22-23-19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,22,23)
InChIKeyXYHMHZLYHPPACP-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.57
Rot. Bonds6

About 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide

4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide (PubChem CID 56715948) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide.

Molecular Properties

Compound Name4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
PubChem CID56715948
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide
SMILESCN(C)C(=O)CCC(=O)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1
InChIInChI=1S/C21H28N4O2/c1-24(2)20(26)8-9-21(27)25-12-10-17(11-13-25)19-15-18(22-23-19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,22,23)
InChIKeyXYHMHZLYHPPACP-UHFFFAOYSA-N
XLogP2.57
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The IUPAC name of 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide (CID 56715948) is 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide.
What is the SMILES notation for 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The canonical SMILES for 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide is CN(C)C(=O)CCC(=O)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1.
What is the InChIKey of 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
The InChIKey is XYHMHZLYHPPACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24(2)20(26)8-9-21(27)25-12-10-17(11-13-25)19-15-18(22-23-19)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,22,23).
What are the key properties of 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide?
4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide has a molecular weight of 368.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-N,N-dimethyl-4-oxobutanamide is sourced from PubChem (CID 56715948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).