[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

C24H28N4O5S — CID 24667286

IUPAC[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C24H28N4O5S/c1-32-21-11-10-18(16-22(21)33-2)23-20(17-28(25-23)19-8-5-4-6-9-19)24(29)26-12-7-13-27(15-14-26)34(3,30)31/h4-6,8-11,16-17H,7,12-15H2,1-3H3
InChIKeySOABWOFHKKHZFA-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.66
Rot. Bonds6

About [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone

[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 24667286) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID24667286
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC
InChIInChI=1S/C24H28N4O5S/c1-32-21-11-10-18(16-22(21)33-2)23-20(17-28(25-23)19-8-5-4-6-9-19)24(29)26-12-7-13-27(15-14-26)34(3,30)31/h4-6,8-11,16-17H,7,12-15H2,1-3H3
InChIKeySOABWOFHKKHZFA-UHFFFAOYSA-N
XLogP2.66
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469903
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608
4-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-2-one
CID 31096486
ethyl 1-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxylate
CID 27555135
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
N,N-diethyl-4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598472
N,N-diethyl-4-[3-(3-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598452
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761
(4-methylsulfonyl-1,4-diazepan-1-yl)-(1-phenyltriazol-4-yl)methanone
CID 43066521
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone (CID 24667286) is [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is SOABWOFHKKHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-32-21-11-10-18(16-22(21)33-2)23-20(17-28(25-23)19-8-5-4-6-9-19)24(29)26-12-7-13-27(15-14-26)34(3,30)31/h4-6,8-11,16-17H,7,12-15H2,1-3H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone?
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 484.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 24667286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).