2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide

C13H23ClN6O — CID 77103696

IUPAC2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCc1nn(C)c(CN2CCN(C(C)C(N)=NO)CC2)c1Cl
InChIInChI=1S/C13H23ClN6O/c1-9-12(14)11(18(3)16-9)8-19-4-6-20(7-5-19)10(2)13(15)17-21/h10,21H,4-8H2,1-3H3,(H2,15,17)
InChIKeyGFJHKTZNLXQCGZ-UHFFFAOYSA-N
MW314.82 g/mol
LogP0.63
Rot. Bonds4

About 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide

2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide (PubChem CID 77103696) has the molecular formula C13H23ClN6O and a molecular weight of 314.82 g/mol. Its IUPAC name is 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
PubChem CID77103696
Molecular FormulaC13H23ClN6O
Molecular Weight314.82 g/mol
Exact Mass314.16
IUPAC Name2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCc1nn(C)c(CN2CCN(C(C)C(N)=NO)CC2)c1Cl
InChIInChI=1S/C13H23ClN6O/c1-9-12(14)11(18(3)16-9)8-19-4-6-20(7-5-19)10(2)13(15)17-21/h10,21H,4-8H2,1-3H3,(H2,15,17)
InChIKeyGFJHKTZNLXQCGZ-UHFFFAOYSA-N
XLogP0.63
TPSA82.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide (CID 77103696) is 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide is Cc1nn(C)c(CN2CCN(C(C)C(N)=NO)CC2)c1Cl.
What is the InChIKey of 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
The InChIKey is GFJHKTZNLXQCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN6O/c1-9-12(14)11(18(3)16-9)8-19-4-6-20(7-5-19)10(2)13(15)17-21/h10,21H,4-8H2,1-3H3,(H2,15,17).
What are the key properties of 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide?
2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide has a molecular weight of 314.82 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]piperazin-1-yl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77103696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).