N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide

C17H18N4O4 — CID 137092203

IUPACN'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide
SMILESCC1(C)OC(=O)C(C(N)=Nc2ccnn2Cc2ccccc2)=C(O)O1
InChIInChI=1S/C17H18N4O4/c1-17(2)24-15(22)13(16(23)25-17)14(18)20-12-8-9-19-21(12)10-11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3,(H2,18,20)
InChIKeyVKOLXOJNEQPMSI-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.00
Rot. Bonds4

About N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide

N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide (PubChem CID 137092203) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide.

Molecular Properties

Compound NameN'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide
PubChem CID137092203
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC NameN'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide
SMILESCC1(C)OC(=O)C(C(N)=Nc2ccnn2Cc2ccccc2)=C(O)O1
InChIInChI=1S/C17H18N4O4/c1-17(2)24-15(22)13(16(23)25-17)14(18)20-12-8-9-19-21(12)10-11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3,(H2,18,20)
InChIKeyVKOLXOJNEQPMSI-UHFFFAOYSA-N
XLogP2.00
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethane;ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 144730882
ethyl 4-(2-phenylethyl)-7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 150824063
5-[[(2-Benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 14803450
[2-[(2-Benzylpyrazol-3-yl)amino]-1-propanoyloxyethenyl] propanoate
CID 21823901
ethyl 3-[[(E)-1-amino-3-ethoxy-3-oxoprop-1-enyl]amino]-1-benzylpyrazole-4-carboxylate
CID 134112775
tert-butyl 5-amino-1-benzyl-1H-pyrazole-4-carboxylate
CID 137941795
Ethyl 3-(benzyl(1-methyl-1H-pyrazol-3-YL)amino)propanoate
CID 154776199
3-(Benzyl(1-methyl-1H-pyrazol-3-YL)amino)propanoic acid
CID 154776200

Frequently Asked Questions

What is the IUPAC name of N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
The IUPAC name of N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide (CID 137092203) is N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide.
What is the SMILES notation for N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
The canonical SMILES for N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide is CC1(C)OC(=O)C(C(N)=Nc2ccnn2Cc2ccccc2)=C(O)O1.
What is the InChIKey of N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
The InChIKey is VKOLXOJNEQPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(2)24-15(22)13(16(23)25-17)14(18)20-12-8-9-19-21(12)10-11-6-4-3-5-7-11/h3-9,22H,10H2,1-2H3,(H2,18,20).
What are the key properties of N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide?
N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide has a molecular weight of 342.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-benzylpyrazol-3-yl)-4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxine-5-carboximidamide is sourced from PubChem (CID 137092203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).