1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C21H22F3N5O — CID 2812603

IUPAC1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H22F3N5O/c1-30-18-5-2-15(3-6-18)20-16(12-26-27-20)14-28-8-10-29(11-9-28)19-7-4-17(13-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27)
InChIKeySCIIHABOJLMOJD-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds5

About 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 2812603) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID2812603
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIInChI=1S/C21H22F3N5O/c1-30-18-5-2-15(3-6-18)20-16(12-26-27-20)14-28-8-10-29(11-9-28)19-7-4-17(13-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27)
InChIKeySCIIHABOJLMOJD-UHFFFAOYSA-N
XLogP3.82
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 2812603) is 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is COc1ccc(-c2[nH]ncc2CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is SCIIHABOJLMOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-30-18-5-2-15(3-6-18)20-16(12-26-27-20)14-28-8-10-29(11-9-28)19-7-4-17(13-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27).
What are the key properties of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 417.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 2812603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).