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

C29H30N4O4 — CID 25360793

IUPAC[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccc3O)CC2)cc1OC
InChIInChI=1S/C29H30N4O4/c1-36-26-13-12-22(18-27(26)37-2)28-23(20-33(30-28)19-21-8-4-3-5-9-21)29(35)32-16-14-31(15-17-32)24-10-6-7-11-25(24)34/h3-13,18,20,34H,14-17,19H2,1-2H3
InChIKeyGIHLWKSELIVNMH-UHFFFAOYSA-N
MW498.58 g/mol
LogP4.28
Rot. Bonds7

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

[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (PubChem CID 25360793) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
PubChem CID25360793
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccc3O)CC2)cc1OC
InChIInChI=1S/C29H30N4O4/c1-36-26-13-12-22(18-27(26)37-2)28-23(20-33(30-28)19-21-8-4-3-5-9-21)29(35)32-16-14-31(15-17-32)24-10-6-7-11-25(24)34/h3-13,18,20,34H,14-17,19H2,1-2H3
InChIKeyGIHLWKSELIVNMH-UHFFFAOYSA-N
XLogP4.28
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 25393779
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574853
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31566098
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
cyanomethyl 1-benzyl-3-(3,4-dimethoxyphenyl)pyrazole-4-carboxylate
CID 8980258
[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
[4-(3,4-dimethoxyphenyl)-1-phenylpyrazol-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 16594388
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
(4-aminopiperidin-1-yl)-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119374601
2-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)piperazin-1-yl]propanamide
CID 86953684
1-benzyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethoxyphenyl)-N-methylpyrazole-4-carboxamide
CID 40818560

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone (CID 25360793) is [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCN(c3ccccc3O)CC2)cc1OC.
What is the InChIKey of [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
The InChIKey is GIHLWKSELIVNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-36-26-13-12-22(18-27(26)37-2)28-23(20-33(30-28)19-21-8-4-3-5-9-21)29(35)32-16-14-31(15-17-32)24-10-6-7-11-25(24)34/h3-13,18,20,34H,14-17,19H2,1-2H3.
What are the key properties of [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone?
[1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone has a molecular weight of 498.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(3,4-dimethoxyphenyl)pyrazol-4-yl]-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 25360793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).