3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide

C13H18ClN5O — CID 136739363

IUPAC3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(N2CCN(C3CC3)CC2)c1Cl
InChIInChI=1S/C13H18ClN5O/c14-11-10(12(15)17-20)3-4-16-13(11)19-7-5-18(6-8-19)9-1-2-9/h3-4,9,20H,1-2,5-8H2,(H2,15,17)
InChIKeyPGFVONBPWYFBLP-UHFFFAOYSA-N
MW295.77 g/mol
LogP1.11
Rot. Bonds3

About 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide

3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide (PubChem CID 136739363) has the molecular formula C13H18ClN5O and a molecular weight of 295.77 g/mol. Its IUPAC name is 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide
PubChem CID136739363
Molecular FormulaC13H18ClN5O
Molecular Weight295.77 g/mol
Exact Mass295.12
IUPAC Name3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide
SMILESN/C(=N/O)c1ccnc(N2CCN(C3CC3)CC2)c1Cl
InChIInChI=1S/C13H18ClN5O/c14-11-10(12(15)17-20)3-4-16-13(11)19-7-5-18(6-8-19)9-1-2-9/h3-4,9,20H,1-2,5-8H2,(H2,15,17)
InChIKeyPGFVONBPWYFBLP-UHFFFAOYSA-N
XLogP1.11
TPSA77.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 51.11
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'}, {'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 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide?
The IUPAC name of 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide (CID 136739363) is 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide.
What is the SMILES notation for 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide?
The canonical SMILES for 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide is N/C(=N/O)c1ccnc(N2CCN(C3CC3)CC2)c1Cl.
What is the InChIKey of 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide?
The InChIKey is PGFVONBPWYFBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O/c14-11-10(12(15)17-20)3-4-16-13(11)19-7-5-18(6-8-19)9-1-2-9/h3-4,9,20H,1-2,5-8H2,(H2,15,17).
What are the key properties of 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide?
3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide has a molecular weight of 295.77 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-cyclopropylpiperazin-1-yl)-N'-hydroxypyridine-4-carboximidamide is sourced from PubChem (CID 136739363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).