(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine

C16H21ClN4 — CID 174833996

IUPAC(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine
SMILESC[C@H]1CN(Cc2ccccc2)CC(c2cn(C)nc2Cl)N1
InChIInChI=1S/C16H21ClN4/c1-12-8-21(9-13-6-4-3-5-7-13)11-15(18-12)14-10-20(2)19-16(14)17/h3-7,10,12,15,18H,8-9,11H2,1-2H3/t12-,15?/m0/s1
InChIKeyPVSMJFIMWCJKIG-SFVWDYPZSA-N
MW304.82 g/mol
LogP2.61
Rot. Bonds3

About (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine

(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine (PubChem CID 174833996) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine.

Molecular Properties

Compound Name(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine
PubChem CID174833996
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine
SMILESC[C@H]1CN(Cc2ccccc2)CC(c2cn(C)nc2Cl)N1
InChIInChI=1S/C16H21ClN4/c1-12-8-21(9-13-6-4-3-5-7-13)11-15(18-12)14-10-20(2)19-16(14)17/h3-7,10,12,15,18H,8-9,11H2,1-2H3/t12-,15?/m0/s1
InChIKeyPVSMJFIMWCJKIG-SFVWDYPZSA-N
XLogP2.61
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(3-chloro-4-fluorophenyl)-5-methylpiperazine
CID 141484896
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-trimethylsilane
CID 103438167
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
(3S,5R)-1-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperazine
CID 130914689
(3S,4S)-1-benzyl-N-(1,3-dimethylpyrazol-4-yl)-4-methylpyrrolidine-3-carboxamide
CID 128984584
2-[(1S)-1-[(2S,6R)-4-benzyl-6-methylpiperazin-2-yl]ethoxy]-6-chloro-5-fluoropyridine-3-carboxylic acid
CID 177333509
2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
CID 63874080
(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3R,5R)-1-benzyl-3,5-dimethylpiperidin-4-one
CID 56828035

Frequently Asked Questions

What is the IUPAC name of (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine?
The IUPAC name of (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine (CID 174833996) is (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine.
What is the SMILES notation for (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine?
The canonical SMILES for (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine is C[C@H]1CN(Cc2ccccc2)CC(c2cn(C)nc2Cl)N1.
What is the InChIKey of (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine?
The InChIKey is PVSMJFIMWCJKIG-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-12-8-21(9-13-6-4-3-5-7-13)11-15(18-12)14-10-20(2)19-16(14)17/h3-7,10,12,15,18H,8-9,11H2,1-2H3/t12-,15?/m0/s1.
What are the key properties of (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine?
(5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine has a molecular weight of 304.82 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-benzyl-3-(3-chloro-1-methylpyrazol-4-yl)-5-methylpiperazine is sourced from PubChem (CID 174833996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).