N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide

C14H23N7O — CID 123559514

IUPACN'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(COC=C)[nH]n1)N1CCN(C)CC1
InChIInChI=1S/C14H23N7O/c1-3-22-10-11-8-14(19-18-11)17-12(15)9-13(16)21-6-4-20(2)5-7-21/h3,8,16H,1,4-7,9-10H2,2H3,(H3,15,17,18,19)/b16-13+
InChIKeyWXXYXZUHJZMJMY-DTQAZKPQSA-N
MW305.39 g/mol
LogP0.67
Rot. Bonds6

About N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide

N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (PubChem CID 123559514) has the molecular formula C14H23N7O and a molecular weight of 305.39 g/mol. Its IUPAC name is N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.

Molecular Properties

Compound NameN'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
PubChem CID123559514
Molecular FormulaC14H23N7O
Molecular Weight305.39 g/mol
Exact Mass305.20
IUPAC NameN'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(COC=C)[nH]n1)N1CCN(C)CC1
InChIInChI=1S/C14H23N7O/c1-3-22-10-11-8-14(19-18-11)17-12(15)9-13(16)21-6-4-20(2)5-7-21/h3,8,16H,1,4-7,9-10H2,2H3,(H3,15,17,18,19)/b16-13+
InChIKeyWXXYXZUHJZMJMY-DTQAZKPQSA-N
XLogP0.67
TPSA106.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-imino-N'-(5-methyl-1H-pyrazol-3-yl)-3-morpholin-4-ylpropanimidamide
CID 123479770
3-imino-3-[4-(2-methoxyethyl)piperazin-1-yl]-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
CID 123581367
N'-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide
CID 123935847
N-[5-(methoxymethyl)-1H-pyrazol-3-yl]-4-methyl-1H-azet-2-imine
CID 147756372

Frequently Asked Questions

What is the IUPAC name of N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The IUPAC name of N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide (CID 123559514) is N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide.
What is the SMILES notation for N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The canonical SMILES for N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(COC=C)[nH]n1)N1CCN(C)CC1.
What is the InChIKey of N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
The InChIKey is WXXYXZUHJZMJMY-DTQAZKPQSA-N. The full InChI is InChI=1S/C14H23N7O/c1-3-22-10-11-8-14(19-18-11)17-12(15)9-13(16)21-6-4-20(2)5-7-21/h3,8,16H,1,4-7,9-10H2,2H3,(H3,15,17,18,19)/b16-13+.
What are the key properties of N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide?
N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide has a molecular weight of 305.39 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(ethenoxymethyl)-1H-pyrazol-3-yl]-3-imino-3-(4-methylpiperazin-1-yl)propanimidamide is sourced from PubChem (CID 123559514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).