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

C21H22F3N5O — CID 2812604

IUPAC1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C21H22F3N5O/c1-30-18-4-2-15(3-5-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-12-17(6-7-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27)
InChIKeyDTWZTIPYWXUTIX-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds5

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

1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 2812604) 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-[4-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID2812604
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESCOc1ccc(-c2[nH]ncc2CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1
InChIInChI=1S/C21H22F3N5O/c1-30-18-4-2-15(3-5-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-12-17(6-7-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27)
InChIKeyDTWZTIPYWXUTIX-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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Related Compounds

(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
Pyrazolo[1,5-b]pyridazine deriv. 69
CID 6539411
Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
2-(4-(2-(1H-imidazol-1-yl)ethoxy)phenyl)-4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridine
CID 10294883
N-(2,4-difluorophenyl)-3-(2-methoxy-5-(3-(4-methylpiperazin-1-yl)prop-1-ynyl)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 11634558
5-Isopropoxy-3-(2-(4-methylpiperazin-1-yl)pyridin-4-yl)-1H-indazole
CID 90400782
N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-(4-(trifluoromethyl)phenoxy)pyrimidin-4-amine (15h)
CID 91970523
N-(4-methoxyphenyl)-4-[3-(pyridin-3-yl)-1H-pyrazol-4-yl]pyrimidin-2-amine
CID 137551961
6-(2-fluoro-6-methoxyphenyl)-1-[6-(4-methylpiperazin-1-yl)pyridin-2-yl]-1H-pyrazolo[4,3-c]pyridine
CID 155817683
4-[2-(4-methoxyphenyl)pyrazolo[1,5-b]pyridazin-3-yl]-N-phenylpyrimidin-2-amine
CID 6539410
N-(5-Methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-(p-tolyloxy)pyrimidin-4-amine (15d)
CID 91970519

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine (CID 2812604) is 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine is COc1ccc(-c2[nH]ncc2CN2CCN(c3cc(C(F)(F)F)ccn3)CC2)cc1.
What is the InChIKey of 1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is DTWZTIPYWXUTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-30-18-4-2-15(3-5-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-12-17(6-7-25-19)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-[4-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-4-[4-(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-[4-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 2812604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).