2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine

C26H28N6 — CID 42595844

IUPAC2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
SMILESCc1ccc(C)c(-n2cc(CN3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C26H28N6/c1-20-9-10-21(2)24(17-20)32-19-23(25(29-32)22-7-4-3-5-8-22)18-30-13-15-31(16-14-30)26-27-11-6-12-28-26/h3-12,17,19H,13-16,18H2,1-2H3
InChIKeyKWOXQZAJJLROHG-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine

2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine (PubChem CID 42595844) has the molecular formula C26H28N6 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
PubChem CID42595844
Molecular FormulaC26H28N6
Molecular Weight424.55 g/mol
Exact Mass424.24
IUPAC Name2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
SMILESCc1ccc(C)c(-n2cc(CN3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C26H28N6/c1-20-9-10-21(2)24(17-20)32-19-23(25(29-32)22-7-4-3-5-8-22)18-30-13-15-31(16-14-30)26-27-11-6-12-28-26/h3-12,17,19H,13-16,18H2,1-2H3
InChIKeyKWOXQZAJJLROHG-UHFFFAOYSA-N
XLogP4.27
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]morpholine
CID 28697636
[(3R)-1-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methanol
CID 26406315
2-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl-methylamino]ethanol
CID 42347304
1-[(1,3-diphenylpyrazol-4-yl)methyl]-4-(pyridin-2-ylmethyl)piperazine
CID 16576279
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 42401565
2-[4-[(1-methyl-2-phenylimidazol-4-yl)methyl]piperazin-1-yl]pyrimidine
CID 10308727
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 45218162
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-4-phenylquinazoline
CID 47069164
7-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]chromen-2-one
CID 23606550
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
3-(4-methylphenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2-oxazole
CID 36921264
1-[[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl]-4-methylpiperazine
CID 29087819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine (CID 42595844) is 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine is Cc1ccc(C)c(-n2cc(CN3CCN(c4ncccn4)CC3)c(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
The InChIKey is KWOXQZAJJLROHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6/c1-20-9-10-21(2)24(17-20)32-19-23(25(29-32)22-7-4-3-5-8-22)18-30-13-15-31(16-14-30)26-27-11-6-12-28-26/h3-12,17,19H,13-16,18H2,1-2H3.
What are the key properties of 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine?
2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine has a molecular weight of 424.55 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine is sourced from PubChem (CID 42595844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).