2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C19H21N7O — CID 156887515

IUPAC2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC=C[C@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C[C@@H](C)N1
InChIInChI=1S/C19H21N7O/c1-3-15-11-26(10-12(2)23-15)19-20-9-17(24-25-19)16-5-4-13(6-18(16)27)14-7-21-22-8-14/h3-9,12,15,23,27H,1,10-11H2,2H3,(H,21,22)/t12-,15+/m1/s1
InChIKeyTVQWLXXEDOSKJT-DOMZBBRYSA-N
MW363.43 g/mol
LogP1.99
Rot. Bonds4

About 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 156887515) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID156887515
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESC=C[C@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C[C@@H](C)N1
InChIInChI=1S/C19H21N7O/c1-3-15-11-26(10-12(2)23-15)19-20-9-17(24-25-19)16-5-4-13(6-18(16)27)14-7-21-22-8-14/h3-9,12,15,23,27H,1,10-11H2,2H3,(H,21,22)/t12-,15+/m1/s1
InChIKeyTVQWLXXEDOSKJT-DOMZBBRYSA-N
XLogP1.99
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 156887515) is 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is C=C[C@H]1CN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C[C@@H](C)N1.
What is the InChIKey of 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is TVQWLXXEDOSKJT-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H21N7O/c1-3-15-11-26(10-12(2)23-15)19-20-9-17(24-25-19)16-5-4-13(6-18(16)27)14-7-21-22-8-14/h3-9,12,15,23,27H,1,10-11H2,2H3,(H,21,22)/t12-,15+/m1/s1.
What are the key properties of 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 363.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S,5R)-3-ethenyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 156887515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).