[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone

C20H24N4O3 — CID 110389036

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1CCC2
InChIInChI=1S/C20H24N4O3/c1-22-16-4-2-3-15(16)19(21-22)20(25)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,2-4,7-10,12-13H2,1H3
InChIKeyNTLDJGAIWAFXCX-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.60
Rot. Bonds3

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone (PubChem CID 110389036) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
PubChem CID110389036
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
SMILESCn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1CCC2
InChIInChI=1S/C20H24N4O3/c1-22-16-4-2-3-15(16)19(21-22)20(25)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,2-4,7-10,12-13H2,1H3
InChIKeyNTLDJGAIWAFXCX-UHFFFAOYSA-N
XLogP1.60
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(1,3-benzodioxol-5-ylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 155901549
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone
CID 39459342
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 2738509
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3-thiazol-4-yl)methanone
CID 110854114
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3-methoxy-2-methylindazol-6-yl)methanone
CID 90609235
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-methyl-1,3,4-oxadiazol-2-yl)methanone
CID 110392840

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone (CID 110389036) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone is Cn1nc(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2c1CCC2.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
The InChIKey is NTLDJGAIWAFXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-22-16-4-2-3-15(16)19(21-22)20(25)24-9-7-23(8-10-24)12-14-5-6-17-18(11-14)27-13-26-17/h5-6,11H,2-4,7-10,12-13H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone has a molecular weight of 368.44 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methanone is sourced from PubChem (CID 110389036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).