(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride

C23H30ClFN6O — CID 68594772

IUPAC(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)Cn1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1.Cl
InChIInChI=1S/C23H29FN6O.ClH/c1-17(2)21(31)16-30-15-18(13-27-30)14-28-9-11-29(12-10-28)23-22(25-7-8-26-23)19-3-5-20(24)6-4-19;/h3-8,13,15,17,21,31H,9-12,14,16H2,1-2H3;1H/t21-;/m0./s1
InChIKeyKSNQSUMWZGTBAX-BOXHHOBZSA-N
MW460.99 g/mol
LogP3.24
Rot. Bonds7

About (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride

(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride (PubChem CID 68594772) has the molecular formula C23H30ClFN6O and a molecular weight of 460.99 g/mol. Its IUPAC name is (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride
PubChem CID68594772
Molecular FormulaC23H30ClFN6O
Molecular Weight460.99 g/mol
Exact Mass460.22
IUPAC Name(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)Cn1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1.Cl
InChIInChI=1S/C23H29FN6O.ClH/c1-17(2)21(31)16-30-15-18(13-27-30)14-28-9-11-29(12-10-28)23-22(25-7-8-26-23)19-3-5-20(24)6-4-19;/h3-8,13,15,17,21,31H,9-12,14,16H2,1-2H3;1H/t21-;/m0./s1
InChIKeyKSNQSUMWZGTBAX-BOXHHOBZSA-N
XLogP3.24
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.99
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,1,1-trifluoro-3-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]propan-2-ol
CID 59321888
2-(4-fluorophenyl)-3-[4-(1H-pyrazol-4-ylmethyl)piperazin-1-yl]pyrazine;hydrochloride
CID 68597368
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methoxyphenyl)pyrazine
CID 59321903
1-[2-(4-fluorophenyl)-3-pyridinyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazine
CID 59321981
2-[4-[(5-chloro-1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine
CID 59321838
2-(5-fluoro-2-methylphenyl)-3-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine;hydrochloride
CID 68596307
2-[4-[[4-[3-(2-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]ethanol;hydrochloride
CID 68594249
2-(4-fluorophenyl)-3-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazine
CID 59321824
2-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine;hydrochloride
CID 68596950
2-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-methylphenyl)pyrazine
CID 59322064
1-[4-[3-[4-[(1,5-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]pyrazin-2-yl]phenyl]ethanamine
CID 70915375
2-[4-[(3,5-dimethyl-1-pyridin-4-ylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)pyrazine
CID 59321922

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride (CID 68594772) is (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride is CC(C)[C@@H](O)Cn1cc(CN2CCN(c3nccnc3-c3ccc(F)cc3)CC2)cn1.Cl.
What is the InChIKey of (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride?
The InChIKey is KSNQSUMWZGTBAX-BOXHHOBZSA-N. The full InChI is InChI=1S/C23H29FN6O.ClH/c1-17(2)21(31)16-30-15-18(13-27-30)14-28-9-11-29(12-10-28)23-22(25-7-8-26-23)19-3-5-20(24)6-4-19;/h3-8,13,15,17,21,31H,9-12,14,16H2,1-2H3;1H/t21-;/m0./s1.
What are the key properties of (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride?
(2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride has a molecular weight of 460.99 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[4-[3-(4-fluorophenyl)pyrazin-2-yl]piperazin-1-yl]methyl]pyrazol-1-yl]-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 68594772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).