methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium

C18H22N5O3+ — CID 9322412

IUPACmethyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium
SMILESCCCN1C(=O)C(=O)N(C[NH+](C)Cc2cnn(-c3ccccc3)c2)C1=O
InChIInChI=1S/C18H21N5O3/c1-3-9-21-16(24)17(25)22(18(21)26)13-20(2)11-14-10-19-23(12-14)15-7-5-4-6-8-15/h4-8,10,12H,3,9,11,13H2,1-2H3/p+1
InChIKeyYOIDRJXHXRRUOM-UHFFFAOYSA-O
MW356.41 g/mol
LogP0.05
Rot. Bonds7

About methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium

methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium (PubChem CID 9322412) has the molecular formula C18H22N5O3+ and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium.

Molecular Properties

Compound Namemethyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium
PubChem CID9322412
Molecular FormulaC18H22N5O3+
Molecular Weight356.41 g/mol
Exact Mass356.17
IUPAC Namemethyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium
SMILESCCCN1C(=O)C(=O)N(C[NH+](C)Cc2cnn(-c3ccccc3)c2)C1=O
InChIInChI=1S/C18H21N5O3/c1-3-9-21-16(24)17(25)22(18(21)26)13-20(2)11-14-10-19-23(12-14)15-7-5-4-6-8-15/h4-8,10,12H,3,9,11,13H2,1-2H3/p+1
InChIKeyYOIDRJXHXRRUOM-UHFFFAOYSA-O
XLogP0.05
TPSA79.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9321921
1-phenyl-4-propylpyrazole
CID 12902534
1-[(4-phenylphenyl)methyl]-3-propylimidazolidine-2,4,5-trione
CID 8626573
methyl-[[5-[(2-oxopyrrolidin-1-yl)methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322310
methyl-[[4-methyl-5-sulfanylidene-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322219
1-phenyl-4-[(1-propylpyrazol-4-yl)oxymethyl]pyrazole
CID 116804941
N-[(1-phenylpyrazol-4-yl)methyl]propane-1-sulfonamide
CID 61383755
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9319072
methyl-[[5-(2-methylpropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]methyl]-[(1-phenylpyrazol-4-yl)methyl]azanium
CID 9322320
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466

Frequently Asked Questions

What is the IUPAC name of methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium?
The IUPAC name of methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium (CID 9322412) is methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium.
What is the SMILES notation for methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium?
The canonical SMILES for methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium is CCCN1C(=O)C(=O)N(C[NH+](C)Cc2cnn(-c3ccccc3)c2)C1=O.
What is the InChIKey of methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium?
The InChIKey is YOIDRJXHXRRUOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N5O3/c1-3-9-21-16(24)17(25)22(18(21)26)13-20(2)11-14-10-19-23(12-14)15-7-5-4-6-8-15/h4-8,10,12H,3,9,11,13H2,1-2H3/p+1.
What are the key properties of methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium?
methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium has a molecular weight of 356.41 g/mol, XLogP of 0.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(1-phenylpyrazol-4-yl)methyl]-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]azanium is sourced from PubChem (CID 9322412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).