(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one

C18H22N5O5+ — CID 7353064

IUPAC(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H21N5O5/c1-13(22-11-15(9-19-22)23(25)26)18(24)21-6-4-20(5-7-21)10-14-2-3-16-17(8-14)28-12-27-16/h2-3,8-9,11,13H,4-7,10,12H2,1H3/p+1/t13-/m0/s1
InChIKeyDTIHCFXULUEVIL-ZDUSSCGKSA-O
MW388.40 g/mol
LogP0.01
Rot. Bonds5

About (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one

(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 7353064) has the molecular formula C18H22N5O5+ and a molecular weight of 388.40 g/mol. Its IUPAC name is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID7353064
Molecular FormulaC18H22N5O5+
Molecular Weight388.40 g/mol
Exact Mass388.16
IUPAC Name(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESC[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C18H21N5O5/c1-13(22-11-15(9-19-22)23(25)26)18(24)21-6-4-20(5-7-21)10-14-2-3-16-17(8-14)28-12-27-16/h2-3,8-9,11,13H,4-7,10,12H2,1H3/p+1/t13-/m0/s1
InChIKeyDTIHCFXULUEVIL-ZDUSSCGKSA-O
XLogP0.01
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-propan-2-ylphenyl)methanone
CID 4748705
(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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 4747844
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(4-tert-butylphenyl)methanone
CID 7297614
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 7310180
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 8779123
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(5-methylfuran-2-yl)methanone
CID 4746192
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 7409237
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-(1,2-oxazol-5-yl)methanone
CID 9284556
trans-(1S,2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]cyclohexane-1-carboxylate
CID 7645892
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-pyridin-3-ylmethanone
CID 3318786

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one (CID 7353064) is (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is C[C@@H](C(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is DTIHCFXULUEVIL-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H21N5O5/c1-13(22-11-15(9-19-22)23(25)26)18(24)21-6-4-20(5-7-21)10-14-2-3-16-17(8-14)28-12-27-16/h2-3,8-9,11,13H,4-7,10,12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one?
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 388.40 g/mol, XLogP of 0.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 7353064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).