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

C17H23FN4 — CID 120844729

IUPAC(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H23FN4/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/t13-,14+
InChIKeyXSYMWZWNYBECIU-OKILXGFUSA-N
MW302.40 g/mol
LogP2.25
Rot. Bonds4

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

(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine (PubChem CID 120844729) has the molecular formula C17H23FN4 and a molecular weight of 302.40 g/mol. Its IUPAC name is (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine.

Molecular Properties

Compound Name(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine
PubChem CID120844729
Molecular FormulaC17H23FN4
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine
SMILESC[C@@H]1CNC[C@H](C)N1Cc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C17H23FN4/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/t13-,14+
InChIKeyXSYMWZWNYBECIU-OKILXGFUSA-N
XLogP2.25
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.25
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?
The IUPAC name of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine (CID 120844729) is (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine.
What is the SMILES notation for (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine?
The canonical SMILES for (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine is C[C@@H]1CNC[C@H](C)N1Cc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine?
The InChIKey is XSYMWZWNYBECIU-OKILXGFUSA-N. The full InChI is InChI=1S/C17H23FN4/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/t13-,14+.
What are the key properties of (2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine?
(2R,6S)-1-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methyl]-2,6-dimethylpiperazine has a molecular weight of 302.40 g/mol, XLogP of 2.25, 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 is sourced from PubChem (CID 120844729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).