N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C16H26N6O2 — CID 109433491

IUPACN-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CO)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H26N6O2/c1-3-17-15(18-11-16(12-23)4-5-16)21-6-7-22(14(24)10-21)13-8-19-20(2)9-13/h8-9,23H,3-7,10-12H2,1-2H3,(H,17,18)
InChIKeyGAGVRZNLNXXCFF-UHFFFAOYSA-N
MW334.42 g/mol
LogP-0.19
Rot. Bonds5

About N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109433491) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109433491
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC NameN-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESCCN/C(=N\CC1(CO)CC1)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C16H26N6O2/c1-3-17-15(18-11-16(12-23)4-5-16)21-6-7-22(14(24)10-21)13-8-19-20(2)9-13/h8-9,23H,3-7,10-12H2,1-2H3,(H,17,18)
InChIKeyGAGVRZNLNXXCFF-UHFFFAOYSA-N
XLogP-0.19
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-ethyl-N'-[[1-(2-methoxyethyl)cyclobutyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435119
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-enylpiperazine-1-carboximidamide;hydroiodide
CID 109433664
N'-(2,2-difluoroethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434098
N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436109
N-ethyl-4-(1-methylpyrazol-4-yl)-N'-(2-methylsulfanylethyl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109434746
N-ethyl-N'-hexyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435271
N'-(3,3-dimethylbutyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109435185
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-prop-2-ynylpiperazine-1-carboximidamide;hydroiodide
CID 109435238
N-ethyl-N'-[[1-(2-fluorophenyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436108
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436257
N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxo-N'-(2-phenylsulfanylethyl)piperazine-1-carboximidamide;hydroiodide
CID 109434724
N'-(4,4-dimethylpentyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109436546

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109433491) is N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is CCN/C(=N\CC1(CO)CC1)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is GAGVRZNLNXXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-3-17-15(18-11-16(12-23)4-5-16)21-6-7-22(14(24)10-21)13-8-19-20(2)9-13/h8-9,23H,3-7,10-12H2,1-2H3,(H,17,18).
What are the key properties of N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 334.42 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109433491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).