[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone

C28H28N4O3 — CID 25393779

IUPAC[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C28H28N4O3/c1-35-26-14-8-5-11-22(26)27-23(20-32(29-27)19-21-9-3-2-4-10-21)28(34)31-17-15-30(16-18-31)24-12-6-7-13-25(24)33/h2-14,20,33H,15-19H2,1H3
InChIKeySWXWHYFNLLTHCY-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.28
Rot. Bonds6

About [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone

[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 25393779) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID25393779
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C28H28N4O3/c1-35-26-14-8-5-11-22(26)27-23(20-32(29-27)19-21-9-3-2-4-10-21)28(34)31-17-15-30(16-18-31)24-12-6-7-13-25(24)33/h2-14,20,33H,15-19H2,1H3
InChIKeySWXWHYFNLLTHCY-UHFFFAOYSA-N
XLogP4.28
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25360793
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]methanone
CID 25387163
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763080
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
1-benzyl-N-cyclohexyl-3-(2-methoxyphenyl)pyrazole-4-carboxamide
CID 9041373
4-[[4-[3-(2-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]methyl]benzamide
CID 112827519
(1-benzyl-3-phenylmethoxypyrazol-4-yl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 16925613
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
1-ethyl-3-(2-methoxyphenyl)pyrazole-4-carboxylic acid
CID 20848740
(1-benzyl-5-methylpyrazol-4-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 86991026
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (CID 25393779) is [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is COc1ccccc1-c1nn(Cc2ccccc2)cc1C(=O)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is SWXWHYFNLLTHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-35-26-14-8-5-11-22(26)27-23(20-32(29-27)19-21-9-3-2-4-10-21)28(34)31-17-15-30(16-18-31)24-12-6-7-13-25(24)33/h2-14,20,33H,15-19H2,1H3.
What are the key properties of [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25393779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).