1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

C21H26N4O2 — CID 56705721

IUPAC1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1)N1CCCC1
InChIInChI=1S/C21H26N4O2/c26-20(24-10-4-5-11-24)21(27)25-12-8-17(9-13-25)19-15-18(22-23-19)14-16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14H2,(H,22,23)
InChIKeyMMWKLYCEBZKACY-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.33
Rot. Bonds3

About 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione

1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (PubChem CID 56705721) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
PubChem CID56705721
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
SMILESO=C(C(=O)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1)N1CCCC1
InChIInChI=1S/C21H26N4O2/c26-20(24-10-4-5-11-24)21(27)25-12-8-17(9-13-25)19-15-18(22-23-19)14-16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14H2,(H,22,23)
InChIKeyMMWKLYCEBZKACY-UHFFFAOYSA-N
XLogP2.33
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 56716769
1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 56717699
[(1S,3R,4R)-3-amino-4-hydroxycyclopentyl]-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 155501278
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-[(3S)-1-ethylpyrrolidin-3-yl]methanone
CID 95206961
3-[4-(5-benzyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]piperidin-2-one
CID 56712711
(6R)-6-[4-(5-benzyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-diazinane-2,4-dione
CID 56705943
[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-[(5S)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 95228912
1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-3-imidazol-1-ylpropan-1-one
CID 118795553
azepan-1-yl-(5-benzyl-1H-pyrazol-3-yl)methanone
CID 169082729
6-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]pyridine-3-carboxamide
CID 56714296
3-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]oxolan-2-one
CID 171912404
[1-(5-benzyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-(4-fluorophenyl)methanone
CID 166186060

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione (CID 56705721) is 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCC(c2cc(Cc3ccccc3)[nH]n2)CC1)N1CCCC1.
What is the InChIKey of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
The InChIKey is MMWKLYCEBZKACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c26-20(24-10-4-5-11-24)21(27)25-12-8-17(9-13-25)19-15-18(22-23-19)14-16-6-2-1-3-7-16/h1-3,6-7,15,17H,4-5,8-14H2,(H,22,23).
What are the key properties of 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione?
1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione has a molecular weight of 366.47 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-benzyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione is sourced from PubChem (CID 56705721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).