5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride

C21H22Cl2N8O — CID 156887633

IUPAC5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCNC(c3ccncc3)C2)nn1
InChIInChI=1S/C21H20N8O.2ClH/c30-20-9-15(16-10-25-26-11-16)1-2-17(20)18-12-24-21(28-27-18)29-8-7-23-19(13-29)14-3-5-22-6-4-14;;/h1-6,9-12,19,23,30H,7-8,13H2,(H,25,26);2*1H
InChIKeyBWTYAMSWKGPKOY-UHFFFAOYSA-N
MW473.37 g/mol
LogP3.02
Rot. Bonds4

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

5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride (PubChem CID 156887633) has the molecular formula C21H22Cl2N8O and a molecular weight of 473.37 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
PubChem CID156887633
Molecular FormulaC21H22Cl2N8O
Molecular Weight473.37 g/mol
Exact Mass472.13
IUPAC Name5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride
SMILESCl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCNC(c3ccncc3)C2)nn1
InChIInChI=1S/C21H20N8O.2ClH/c30-20-9-15(16-10-25-26-11-16)1-2-17(20)18-12-24-21(28-27-18)29-8-7-23-19(13-29)14-3-5-22-6-4-14;;/h1-6,9-12,19,23,30H,7-8,13H2,(H,25,26);2*1H
InChIKeyBWTYAMSWKGPKOY-UHFFFAOYSA-N
XLogP3.02
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-cyclopropylpiperazin-1-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887525
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
2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536626
2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887515
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
2-[3-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536703
2-[3-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887539
2-[3-[3-[(8-oxabicyclo[3.2.1]octan-3-ylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;hydrochloride
CID 155772390
2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
2-[3-[3-[1-(oxan-4-ylamino)cyclopropyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536622

Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The IUPAC name of 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride (CID 156887633) is 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride is Cl.Cl.Oc1cc(-c2cn[nH]c2)ccc1-c1cnc(N2CCNC(c3ccncc3)C2)nn1.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
The InChIKey is BWTYAMSWKGPKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O.2ClH/c30-20-9-15(16-10-25-26-11-16)1-2-17(20)18-12-24-21(28-27-18)29-8-7-23-19(13-29)14-3-5-22-6-4-14;;/h1-6,9-12,19,23,30H,7-8,13H2,(H,25,26);2*1H.
What are the key properties of 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride?
5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride has a molecular weight of 473.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-2-[3-(3-pyridin-4-ylpiperazin-1-yl)-1,2,4-triazin-6-yl]phenol;dihydrochloride is sourced from PubChem (CID 156887633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).