[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone

C25H26N4O2S — CID 139014614

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-6-4-5-7-22(17)29-25-21(18(2)26-29)16-23(32-25)24(30)28-14-12-27(13-15-28)19-8-10-20(31-3)11-9-19/h4-11,16H,12-15H2,1-3H3
InChIKeyJYAMEULZDBCYBK-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.67
Rot. Bonds4

About [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 139014614) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID139014614
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1
InChIInChI=1S/C25H26N4O2S/c1-17-6-4-5-7-22(17)29-25-21(18(2)26-29)16-23(32-25)24(30)28-14-12-27(13-15-28)19-8-10-20(31-3)11-9-19/h4-11,16H,12-15H2,1-3H3
InChIKeyJYAMEULZDBCYBK-UHFFFAOYSA-N
XLogP4.67
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 138994139
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2014815
[4-(2-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2030782
(4-cyclohexylpiperazin-1-yl)-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2009988
[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 166287493
3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazole-5-carboxylic acid
CID 16637061
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2004901
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2007468
[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 2018052
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-[3-methyl-1-(3-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 3825563
[3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazol-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 3660331

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 139014614) is [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is JYAMEULZDBCYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17-6-4-5-7-22(17)29-25-21(18(2)26-29)16-23(32-25)24(30)28-14-12-27(13-15-28)19-8-10-20(31-3)11-9-19/h4-11,16H,12-15H2,1-3H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 446.58 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 139014614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).