1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine

C23H23F4N5O — CID 71235288

IUPAC1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine
SMILESCc1cc(/C=C(\F)c2ccc(OC(F)(F)F)cc2)nn1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C23H23F4N5O/c1-16-12-19(14-21(24)18-2-4-20(5-3-18)33-23(25,26)27)30-32(16)15-17-6-7-29-22(13-17)31-10-8-28-9-11-31/h2-7,12-14,28H,8-11,15H2,1H3/b21-14-
InChIKeyLSNZEJASXHMLLM-STZFKDTASA-N
MW461.46 g/mol
LogP4.41
Rot. Bonds6

About 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine

1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine (PubChem CID 71235288) has the molecular formula C23H23F4N5O and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine
PubChem CID71235288
Molecular FormulaC23H23F4N5O
Molecular Weight461.46 g/mol
Exact Mass461.18
IUPAC Name1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine
SMILESCc1cc(/C=C(\F)c2ccc(OC(F)(F)F)cc2)nn1Cc1ccnc(N2CCNCC2)c1
InChIInChI=1S/C23H23F4N5O/c1-16-12-19(14-21(24)18-2-4-20(5-3-18)33-23(25,26)27)30-32(16)15-17-6-7-29-22(13-17)31-10-8-28-9-11-31/h2-7,12-14,28H,8-11,15H2,1H3/b21-14-
InChIKeyLSNZEJASXHMLLM-STZFKDTASA-N
XLogP4.41
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine?
The IUPAC name of 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine (CID 71235288) is 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine?
The canonical SMILES for 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine is Cc1cc(/C=C(\F)c2ccc(OC(F)(F)F)cc2)nn1Cc1ccnc(N2CCNCC2)c1.
What is the InChIKey of 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine?
The InChIKey is LSNZEJASXHMLLM-STZFKDTASA-N. The full InChI is InChI=1S/C23H23F4N5O/c1-16-12-19(14-21(24)18-2-4-20(5-3-18)33-23(25,26)27)30-32(16)15-17-6-7-29-22(13-17)31-10-8-28-9-11-31/h2-7,12-14,28H,8-11,15H2,1H3/b21-14-.
What are the key properties of 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine?
1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine has a molecular weight of 461.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(Z)-2-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazol-1-yl]methyl]-2-pyridinyl]piperazine is sourced from PubChem (CID 71235288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).