2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol

C18H21N7O — CID 155287118

IUPAC2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
SMILESC[C@@H]1CN(c2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)C[C@H](C)N1
InChIInChI=1S/C18H21N7O/c1-11-9-25(10-12(2)22-11)17-4-3-15(23-24-17)18-16(26)5-13(6-19-18)14-7-20-21-8-14/h3-8,11-12,22,26H,9-10H2,1-2H3,(H,20,21)/t11-,12+
InChIKeyGOQGOVXRCDHTHD-TXEJJXNPSA-N
MW351.41 g/mol
LogP1.82
Rot. Bonds3

About 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol

2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol (PubChem CID 155287118) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol.

Molecular Properties

Compound Name2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
PubChem CID155287118
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
SMILESC[C@@H]1CN(c2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)C[C@H](C)N1
InChIInChI=1S/C18H21N7O/c1-11-9-25(10-12(2)22-11)17-4-3-15(23-24-17)18-16(26)5-13(6-19-18)14-7-20-21-8-14/h3-8,11-12,22,26H,9-10H2,1-2H3,(H,20,21)/t11-,12+
InChIKeyGOQGOVXRCDHTHD-TXEJJXNPSA-N
XLogP1.82
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1-methylindazol-5-yl)pyridin-3-ol
CID 155287188
2-[6-[(3R)-3-ethylpiperidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
CID 165053503
2-[6-[(3S)-3-propan-2-ylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol;dihydrochloride
CID 155287252
2-[6-[(3R,5R)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(7-methoxy-2-methylindazol-5-yl)pyridin-3-ol;dihydrochloride
CID 169079942
5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]pyridin-3-ol
CID 155287326
2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
CID 155287411
2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyridazin-3-yl]-5-(7-fluoro-2-methylindazol-5-yl)pyridin-3-ol
CID 165068279
2-[6-[(3aR)-2-(2-hydroxyethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155082853
2-[6-[3-(tert-butylamino)pyrrolidin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167504154
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-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
5-[(5-methylpyrazin-2-yl)amino]-2-[6-[(3R)-3-propan-2-ylpiperidin-1-yl]pyridazin-3-yl]pyridin-3-ol;5-[(2-methylpyrimidin-5-yl)amino]-2-[6-[(3R)-3-propan-2-ylpiperidin-1-yl]pyridazin-3-yl]pyridin-3-ol;2-[3-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
CID 164978917

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?
The IUPAC name of 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol (CID 155287118) is 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol.
What is the SMILES notation for 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?
The canonical SMILES for 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol is C[C@@H]1CN(c2ccc(-c3ncc(-c4cn[nH]c4)cc3O)nn2)C[C@H](C)N1.
What is the InChIKey of 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?
The InChIKey is GOQGOVXRCDHTHD-TXEJJXNPSA-N. The full InChI is InChI=1S/C18H21N7O/c1-11-9-25(10-12(2)22-11)17-4-3-15(23-24-17)18-16(26)5-13(6-19-18)14-7-20-21-8-14/h3-8,11-12,22,26H,9-10H2,1-2H3,(H,20,21)/t11-,12+.
What are the key properties of 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol?
2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol has a molecular weight of 351.41 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol is sourced from PubChem (CID 155287118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).