3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

C15H25N7O — CID 123522512

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C\C)[nH]n1)N1CCN(CCO)CC1
InChIInChI=1S/C15H25N7O/c1-2-3-12-10-15(20-19-12)18-13(16)11-14(17)22-6-4-21(5-7-22)8-9-23/h2-3,10,17,23H,4-9,11H2,1H3,(H3,16,18,19,20)/b3-2-,17-14+
InChIKeyJOBMFZRNIOJFRA-VHDWVOKZSA-N
MW319.41 g/mol
LogP0.41
Rot. Bonds6

About 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide

3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (PubChem CID 123522512) has the molecular formula C15H25N7O and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
PubChem CID123522512
Molecular FormulaC15H25N7O
Molecular Weight319.41 g/mol
Exact Mass319.21
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(/C=C\C)[nH]n1)N1CCN(CCO)CC1
InChIInChI=1S/C15H25N7O/c1-2-3-12-10-15(20-19-12)18-13(16)11-14(17)22-6-4-21(5-7-22)8-9-23/h2-3,10,17,23H,4-9,11H2,1H3,(H3,16,18,19,20)/b3-2-,17-14+
InChIKeyJOBMFZRNIOJFRA-VHDWVOKZSA-N
XLogP0.41
TPSA117.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.41
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide (CID 123522512) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(/C=C\C)[nH]n1)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
The InChIKey is JOBMFZRNIOJFRA-VHDWVOKZSA-N. The full InChI is InChI=1S/C15H25N7O/c1-2-3-12-10-15(20-19-12)18-13(16)11-14(17)22-6-4-21(5-7-22)8-9-23/h2-3,10,17,23H,4-9,11H2,1H3,(H3,16,18,19,20)/b3-2-,17-14+.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide has a molecular weight of 319.41 g/mol, XLogP of 0.41, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-[5-[(Z)-prop-1-enyl]-1H-pyrazol-3-yl]propanimidamide is sourced from PubChem (CID 123522512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).