2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

C17H19Cl2N7O — CID 139536597

IUPAC2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC3(CNC3)C2)nn1
InChIInChI=1S/C17H17N7O.2ClH/c25-15-3-11(12-4-20-21-5-12)1-2-13(15)14-6-19-16(23-22-14)24-9-17(10-24)7-18-8-17;;/h1-6,18,25H,7-10H2,(H,20,21);2*1H
InChIKeyLHSPHGOHZVYXHN-UHFFFAOYSA-N
MW408.29 g/mol
LogP1.89
Rot. Bonds3

About 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 139536597) has the molecular formula C17H19Cl2N7O and a molecular weight of 408.29 g/mol. Its IUPAC name is 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
PubChem CID139536597
Molecular FormulaC17H19Cl2N7O
Molecular Weight408.29 g/mol
Exact Mass407.10
IUPAC Name2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC3(CNC3)C2)nn1
InChIInChI=1S/C17H17N7O.2ClH/c25-15-3-11(12-4-20-21-5-12)1-2-13(15)14-6-19-16(23-22-14)24-9-17(10-24)7-18-8-17;;/h1-6,18,25H,7-10H2,(H,20,21);2*1H
InChIKeyLHSPHGOHZVYXHN-UHFFFAOYSA-N
XLogP1.89
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 139536597) is 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is Cl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CC3(CNC3)C2)nn1.
What is the InChIKey of 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is LHSPHGOHZVYXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O.2ClH/c25-15-3-11(12-4-20-21-5-12)1-2-13(15)14-6-19-16(23-22-14)24-9-17(10-24)7-18-8-17;;/h1-6,18,25H,7-10H2,(H,20,21);2*1H.
What are the key properties of 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 408.29 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 139536597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).