2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride

C23H28ClN9 — CID 68595057

IUPAC2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride
SMILESCc1c(CN2CCN(c3nccnc3-c3ccc(Cn4cncn4)cc3)CC2)cnn1C.Cl
InChIInChI=1S/C23H27N9.ClH/c1-18-21(13-27-29(18)2)15-30-9-11-31(12-10-30)23-22(25-7-8-26-23)20-5-3-19(4-6-20)14-32-17-24-16-28-32;/h3-8,13,16-17H,9-12,14-15H2,1-2H3;1H
InChIKeyALRPOYHMZUROSV-UHFFFAOYSA-N
MW465.99 g/mol
LogP2.57
Rot. Bonds6

About 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride

2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride (PubChem CID 68595057) has the molecular formula C23H28ClN9 and a molecular weight of 465.99 g/mol. Its IUPAC name is 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride.

Molecular Properties

Compound Name2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride
PubChem CID68595057
Molecular FormulaC23H28ClN9
Molecular Weight465.99 g/mol
Exact Mass465.22
IUPAC Name2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride
SMILESCc1c(CN2CCN(c3nccnc3-c3ccc(Cn4cncn4)cc3)CC2)cnn1C.Cl
InChIInChI=1S/C23H27N9.ClH/c1-18-21(13-27-29(18)2)15-30-9-11-31(12-10-30)23-22(25-7-8-26-23)20-5-3-19(4-6-20)14-32-17-24-16-28-32;/h3-8,13,16-17H,9-12,14-15H2,1-2H3;1H
InChIKeyALRPOYHMZUROSV-UHFFFAOYSA-N
XLogP2.57
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.99
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride?
The IUPAC name of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride (CID 68595057) is 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride.
What is the SMILES notation for 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride?
The canonical SMILES for 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride is Cc1c(CN2CCN(c3nccnc3-c3ccc(Cn4cncn4)cc3)CC2)cnn1C.Cl.
What is the InChIKey of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride?
The InChIKey is ALRPOYHMZUROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9.ClH/c1-18-21(13-27-29(18)2)15-30-9-11-31(12-10-30)23-22(25-7-8-26-23)20-5-3-19(4-6-20)14-32-17-24-16-28-32;/h3-8,13,16-17H,9-12,14-15H2,1-2H3;1H.
What are the key properties of 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride?
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride has a molecular weight of 465.99 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrazine;hydrochloride is sourced from PubChem (CID 68595057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).