N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide

C15H22N6O2 — CID 123364303

IUPACN-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide
SMILES[H]/N=C(\C/C=N/C)C(=O)Nc1cn(C)nc1N1CCC(C)(C)C1=O
InChIInChI=1S/C15H22N6O2/c1-15(2)6-8-21(14(15)23)12-11(9-20(4)19-12)18-13(22)10(16)5-7-17-3/h7,9,16H,5-6,8H2,1-4H3,(H,18,22)/b16-10+,17-7+
InChIKeyUBCSMCCXHULAIO-HYOAFBBUSA-N
MW318.38 g/mol
LogP1.23
Rot. Bonds5

About N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide

N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide (PubChem CID 123364303) has the molecular formula C15H22N6O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide.

Molecular Properties

Compound NameN-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide
PubChem CID123364303
Molecular FormulaC15H22N6O2
Molecular Weight318.38 g/mol
Exact Mass318.18
IUPAC NameN-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide
SMILES[H]/N=C(\C/C=N/C)C(=O)Nc1cn(C)nc1N1CCC(C)(C)C1=O
InChIInChI=1S/C15H22N6O2/c1-15(2)6-8-21(14(15)23)12-11(9-20(4)19-12)18-13(22)10(16)5-7-17-3/h7,9,16H,5-6,8H2,1-4H3,(H,18,22)/b16-10+,17-7+
InChIKeyUBCSMCCXHULAIO-HYOAFBBUSA-N
XLogP1.23
TPSA103.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide?
The IUPAC name of N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide (CID 123364303) is N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide.
What is the SMILES notation for N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide?
The canonical SMILES for N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide is [H]/N=C(\C/C=N/C)C(=O)Nc1cn(C)nc1N1CCC(C)(C)C1=O.
What is the InChIKey of N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide?
The InChIKey is UBCSMCCXHULAIO-HYOAFBBUSA-N. The full InChI is InChI=1S/C15H22N6O2/c1-15(2)6-8-21(14(15)23)12-11(9-20(4)19-12)18-13(22)10(16)5-7-17-3/h7,9,16H,5-6,8H2,1-4H3,(H,18,22)/b16-10+,17-7+.
What are the key properties of N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide?
N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide has a molecular weight of 318.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-imino-4-methyliminobutanamide is sourced from PubChem (CID 123364303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).