[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone

C29H28N4O3 — CID 55849958

IUPAC[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1
InChIInChI=1S/C29H28N4O3/c1-21-11-13-23(14-12-21)27-25(20-33(30-27)19-22-7-3-2-4-8-22)29(36)32-17-15-31(16-18-32)28(35)24-9-5-6-10-26(24)34/h2-14,20,34H,15-19H2,1H3
InChIKeyRABAVKKUJJBLNE-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.21
Rot. Bonds5

About [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone

[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone (PubChem CID 55849958) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
PubChem CID55849958
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1
InChIInChI=1S/C29H28N4O3/c1-21-11-13-23(14-12-21)27-25(20-33(30-27)19-22-7-3-2-4-8-22)29(36)32-17-15-31(16-18-32)28(35)24-9-5-6-10-26(24)34/h2-14,20,34H,15-19H2,1H3
InChIKeyRABAVKKUJJBLNE-UHFFFAOYSA-N
XLogP4.21
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
2-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 33300296
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684
[4-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]piperazin-1-yl]-[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methanone
CID 146146240
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 36521915
[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25360793
[3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551223
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978

Frequently Asked Questions

What is the IUPAC name of [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The IUPAC name of [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone (CID 55849958) is [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone.
What is the SMILES notation for [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The canonical SMILES for [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone is Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(C(=O)c3ccccc3O)CC2)cc1.
What is the InChIKey of [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
The InChIKey is RABAVKKUJJBLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-21-11-13-23(14-12-21)27-25(20-33(30-27)19-22-7-3-2-4-8-22)29(36)32-17-15-31(16-18-32)28(35)24-9-5-6-10-26(24)34/h2-14,20,34H,15-19H2,1H3.
What are the key properties of [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone?
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone has a molecular weight of 480.57 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone is sourced from PubChem (CID 55849958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).