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

C13H23N7O — CID 123583318

IUPAC3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CCO)CC1
InChIInChI=1S/C13H23N7O/c1-10-8-13(18-17-10)16-11(14)9-12(15)20-4-2-19(3-5-20)6-7-21/h8,15,21H,2-7,9H2,1H3,(H3,14,16,17,18)/b15-12+
InChIKeyRHNJRAZQZOCTGX-NTCAYCPXSA-N
MW293.37 g/mol
LogP-0.32
Rot. Bonds5

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

3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (PubChem CID 123583318) has the molecular formula C13H23N7O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
PubChem CID123583318
Molecular FormulaC13H23N7O
Molecular Weight293.37 g/mol
Exact Mass293.20
IUPAC Name3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide
SMILES[H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CCO)CC1
InChIInChI=1S/C13H23N7O/c1-10-8-13(18-17-10)16-11(14)9-12(15)20-4-2-19(3-5-20)6-7-21/h8,15,21H,2-7,9H2,1H3,(H3,14,16,17,18)/b15-12+
InChIKeyRHNJRAZQZOCTGX-NTCAYCPXSA-N
XLogP-0.32
TPSA117.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 5-0.32
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-methyl-1H-pyrazol-3-yl)propanimidamide?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide (CID 123583318) is 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide is [H]/N=C(\C/C(N)=N/c1cc(C)[nH]n1)N1CCN(CCO)CC1.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
The InChIKey is RHNJRAZQZOCTGX-NTCAYCPXSA-N. The full InChI is InChI=1S/C13H23N7O/c1-10-8-13(18-17-10)16-11(14)9-12(15)20-4-2-19(3-5-20)6-7-21/h8,15,21H,2-7,9H2,1H3,(H3,14,16,17,18)/b15-12+.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide?
3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-imino-N'-(5-methyl-1H-pyrazol-3-yl)propanimidamide has a molecular weight of 293.37 g/mol, XLogP of -0.32, 5 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-methyl-1H-pyrazol-3-yl)propanimidamide is sourced from PubChem (CID 123583318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).