[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

C25H30N4O5S — CID 53078752

IUPAC[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1OC
InChIInChI=1S/C25H30N4O5S/c1-18-24(19(2)29(26-18)17-20-8-6-5-7-9-20)35(31,32)28-14-12-27(13-15-28)25(30)21-10-11-22(33-3)23(16-21)34-4/h5-11,16H,12-15,17H2,1-4H3
InChIKeyNWNKWHPFRYXPTP-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.71
Rot. Bonds7

About [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 53078752) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID53078752
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Name[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1OC
InChIInChI=1S/C25H30N4O5S/c1-18-24(19(2)29(26-18)17-20-8-6-5-7-9-20)35(31,32)28-14-12-27(13-15-28)25(30)21-10-11-22(33-3)23(16-21)34-4/h5-11,16H,12-15,17H2,1-4H3
InChIKeyNWNKWHPFRYXPTP-UHFFFAOYSA-N
XLogP2.71
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 53078761
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-cyclopentylmethanone
CID 53078717
(2S)-1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-phenoxypropan-1-one
CID 97044051
1-[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)ethanone
CID 53078738
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19615127
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-phenylethanone
CID 650859
(3,4-dimethoxyphenyl)-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 31824614
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17400280
[4-(benzenesulfonyl)piperazin-1-yl]-(3-methoxy-4-prop-2-enoxyphenyl)methanone
CID 27510394
(2-methoxyphenyl)-[4-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 53078819
(3,4-dimethoxyphenyl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 22107891

Frequently Asked Questions

What is the IUPAC name of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 53078752) is [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3c(C)nn(Cc4ccccc4)c3C)CC2)cc1OC.
What is the InChIKey of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is NWNKWHPFRYXPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-18-24(19(2)29(26-18)17-20-8-6-5-7-9-20)35(31,32)28-14-12-27(13-15-28)25(30)21-10-11-22(33-3)23(16-21)34-4/h5-11,16H,12-15,17H2,1-4H3.
What are the key properties of [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 498.61 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-benzyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 53078752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).