(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride

C17H24ClFN4 — CID 120844728

IUPAC(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cnn(Cc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C17H23FN4.ClH/c1-13-7-19-8-14(2)22(13)12-16-9-20-21(11-16)10-15-3-5-17(18)6-4-15;/h3-6,9,11,13-14,19H,7-8,10,12H2,1-2H3;1H/t13-,14+;
InChIKeyQOYQRPMTFOULKC-KAECKJJSSA-N
MW338.86 g/mol
LogP2.67
Rot. Bonds4

About (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride

(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride (PubChem CID 120844728) has the molecular formula C17H24ClFN4 and a molecular weight of 338.86 g/mol. Its IUPAC name is (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride.

Molecular Properties

Compound Name(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride
PubChem CID120844728
Molecular FormulaC17H24ClFN4
Molecular Weight338.86 g/mol
Exact Mass338.17
IUPAC Name(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cnn(Cc2ccc(F)cc2)c1.Cl
InChIInChI=1S/C17H23FN4.ClH/c1-13-7-19-8-14(2)22(13)12-16-9-20-21(11-16)10-15-3-5-17(18)6-4-15;/h3-6,9,11,13-14,19H,7-8,10,12H2,1-2H3;1H/t13-,14+;
InChIKeyQOYQRPMTFOULKC-KAECKJJSSA-N
XLogP2.67
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride?
The IUPAC name of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride (CID 120844728) is (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride.
What is the SMILES notation for (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride?
The canonical SMILES for (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride is C[C@@H]1CNC[C@H](C)N1Cc1cnn(Cc2ccc(F)cc2)c1.Cl.
What is the InChIKey of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride?
The InChIKey is QOYQRPMTFOULKC-KAECKJJSSA-N. The full InChI is InChI=1S/C17H23FN4.ClH/c1-13-7-19-8-14(2)22(13)12-16-9-20-21(11-16)10-15-3-5-17(18)6-4-15;/h3-6,9,11,13-14,19H,7-8,10,12H2,1-2H3;1H/t13-,14+;.
What are the key properties of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride?
(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride has a molecular weight of 338.86 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine;hydrochloride is sourced from PubChem (CID 120844728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).