[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone

C25H28N4O3S — CID 26313058

IUPAC[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H28N4O3S/c1-18-24(19(2)29(26-18)22-9-4-3-5-10-22)25(30)27-13-15-28(16-14-27)33(31,32)23-12-11-20-7-6-8-21(20)17-23/h3-5,9-12,17H,6-8,13-16H2,1-2H3
InChIKeyLUIWRPYCPRGBCR-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.12
Rot. Bonds4

About [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone

[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone (PubChem CID 26313058) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
PubChem CID26313058
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
SMILESCc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C25H28N4O3S/c1-18-24(19(2)29(26-18)22-9-4-3-5-10-22)25(30)27-13-15-28(16-14-27)33(31,32)23-12-11-20-7-6-8-21(20)17-23/h3-5,9-12,17H,6-8,13-16H2,1-2H3
InChIKeyLUIWRPYCPRGBCR-UHFFFAOYSA-N
XLogP3.12
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
(3,5-dimethyl-1-phenylpyrazol-4-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51252296
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[3-methyl-5-(methylamino)-1,2-thiazol-4-yl]methanone
CID 55471864
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050389
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55516329
(2-methyl-1H-indol-3-yl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 134044753
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 10094128
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 55359518
2-anilino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
CID 119687790

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
The IUPAC name of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone (CID 26313058) is [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone is Cc1nn(-c2ccccc2)c(C)c1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
The InChIKey is LUIWRPYCPRGBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-24(19(2)29(26-18)22-9-4-3-5-10-22)25(30)27-13-15-28(16-14-27)33(31,32)23-12-11-20-7-6-8-21(20)17-23/h3-5,9-12,17H,6-8,13-16H2,1-2H3.
What are the key properties of [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone?
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone has a molecular weight of 464.59 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone is sourced from PubChem (CID 26313058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).