[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C24H27FN4O3S — CID 33050389

IUPAC[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1
InChIInChI=1S/C24H27FN4O3S/c1-17-5-11-22(12-6-17)33(31,32)28-14-4-13-27(15-16-28)24(30)23-18(2)26-29(19(23)3)21-9-7-20(25)8-10-21/h5-12H,4,13-16H2,1-3H3
InChIKeyGIZWDQNPEOQLEM-UHFFFAOYSA-N
MW470.57 g/mol
LogP3.47
Rot. Bonds4

About [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 33050389) has the molecular formula C24H27FN4O3S and a molecular weight of 470.57 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID33050389
Molecular FormulaC24H27FN4O3S
Molecular Weight470.57 g/mol
Exact Mass470.18
IUPAC Name[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1
InChIInChI=1S/C24H27FN4O3S/c1-17-5-11-22(12-6-17)33(31,32)28-14-4-13-27(15-16-28)24(30)23-18(2)26-29(19(23)3)21-9-7-20(25)8-10-21/h5-12H,4,13-16H2,1-3H3
InChIKeyGIZWDQNPEOQLEM-UHFFFAOYSA-N
XLogP3.47
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55862647
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335
[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27509662
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-piperazin-1-ylmethanone
CID 119402164
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 26313058
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 56534050
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 8899117
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 31794014
(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252296

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 33050389) is [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is GIZWDQNPEOQLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S/c1-17-5-11-22(12-6-17)33(31,32)28-14-4-13-27(15-16-28)24(30)23-18(2)26-29(19(23)3)21-9-7-20(25)8-10-21/h5-12H,4,13-16H2,1-3H3.
What are the key properties of [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 470.57 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 33050389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).