1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one

C19H22N4O4 — CID 97127583

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
SMILESCC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1)n1cccn1
InChIInChI=1S/C19H22N4O4/c1-2-15(23-7-3-6-20-23)19(25)22-9-8-21(18(24)12-22)11-14-4-5-16-17(10-14)27-13-26-16/h3-7,10,15H,2,8-9,11-13H2,1H3/t15-/m1/s1
InChIKeyYDGOFYBLMHIVFF-OAHLLOKOSA-N
MW370.41 g/mol
LogP1.43
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one (PubChem CID 97127583) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
PubChem CID97127583
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one
SMILESCC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1)n1cccn1
InChIInChI=1S/C19H22N4O4/c1-2-15(23-7-3-6-20-23)19(25)22-9-8-21(18(24)12-22)11-14-4-5-16-17(10-14)27-13-26-16/h3-7,10,15H,2,8-9,11-13H2,1H3/t15-/m1/s1
InChIKeyYDGOFYBLMHIVFF-OAHLLOKOSA-N
XLogP1.43
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 94036108
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-pyrazol-1-ylpropan-1-one
CID 53498065
1-(1,3-benzodioxol-5-ylmethyl)-4-(5-propyl-1,3,4-oxadiazole-2-carbonyl)piperazin-2-one
CID 56873501
1-(1,3-benzodioxol-5-ylmethyl)-4-(pyridine-4-carbonyl)piperazin-2-one;2,2,2-trifluoroacetic acid
CID 154888174
3-[(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxobutan-2-yl]-1,2,3-benzotriazin-4-one
CID 29034203
4-(1,3-benzodioxol-5-ylmethyl)-1-ethylpiperazin-2-one
CID 117013566
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708006
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-3-pyrazol-1-ylbutanamide
CID 92708005
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988489
1-(1,3-benzodioxol-5-ylmethyl)piperazine-2,5-dione
CID 64955374
2-[4-(1,3-benzodioxol-5-ylmethyl)-3-oxopiperazin-1-yl]pyridine-4-carbonitrile
CID 39796820
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-methylindol-6-yl)methyl]piperazin-2-one
CID 77080701

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one (CID 97127583) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one is CC[C@H](C(=O)N1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1)n1cccn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one?
The InChIKey is YDGOFYBLMHIVFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-2-15(23-7-3-6-20-23)19(25)22-9-8-21(18(24)12-22)11-14-4-5-16-17(10-14)27-13-26-16/h3-7,10,15H,2,8-9,11-13H2,1H3/t15-/m1/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one has a molecular weight of 370.41 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2R)-2-pyrazol-1-ylbutanoyl]piperazin-2-one is sourced from PubChem (CID 97127583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).