4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide

C18H23ClN6O — CID 134373530

IUPAC4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide
SMILESCC(C)(C1CCN(/C(N)=N/C#N)CC1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C18H23ClN6O/c1-18(2,12-3-5-25(6-4-12)17(21)22-10-20)16(26)14-8-13(19)7-11-9-23-24-15(11)14/h7-9,12,16,26H,3-6H2,1-2H3,(H2,21,22)(H,23,24)
InChIKeyFFTNMSQPJABHHV-UHFFFAOYSA-N
MW374.88 g/mol
LogP2.78
Rot. Bonds3

About 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide

4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide (PubChem CID 134373530) has the molecular formula C18H23ClN6O and a molecular weight of 374.88 g/mol. Its IUPAC name is 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide.

Molecular Properties

Compound Name4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide
PubChem CID134373530
Molecular FormulaC18H23ClN6O
Molecular Weight374.88 g/mol
Exact Mass374.16
IUPAC Name4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide
SMILESCC(C)(C1CCN(/C(N)=N/C#N)CC1)C(O)c1cc(Cl)cc2cn[nH]c12
InChIInChI=1S/C18H23ClN6O/c1-18(2,12-3-5-25(6-4-12)17(21)22-10-20)16(26)14-8-13(19)7-11-9-23-24-15(11)14/h7-9,12,16,26H,3-6H2,1-2H3,(H2,21,22)(H,23,24)
InChIKeyFFTNMSQPJABHHV-UHFFFAOYSA-N
XLogP2.78
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.88
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide?
The IUPAC name of 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide (CID 134373530) is 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide.
What is the SMILES notation for 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide?
The canonical SMILES for 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide is CC(C)(C1CCN(/C(N)=N/C#N)CC1)C(O)c1cc(Cl)cc2cn[nH]c12.
What is the InChIKey of 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide?
The InChIKey is FFTNMSQPJABHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN6O/c1-18(2,12-3-5-25(6-4-12)17(21)22-10-20)16(26)14-8-13(19)7-11-9-23-24-15(11)14/h7-9,12,16,26H,3-6H2,1-2H3,(H2,21,22)(H,23,24).
What are the key properties of 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide?
4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide has a molecular weight of 374.88 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-chloro-1H-indazol-7-yl)-1-hydroxy-2-methylpropan-2-yl]-N'-cyanopiperidine-1-carboximidamide is sourced from PubChem (CID 134373530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).