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

C26H27FN4O2S — CID 2004901

IUPAC[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1F
InChIInChI=1S/C26H27FN4O2S/c1-17-6-4-5-7-22(17)31-26-20(18(2)28-31)15-24(34-26)25(32)30-12-10-29(11-13-30)16-19-8-9-23(33-3)21(27)14-19/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyJKPBTYLCTUOWSE-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.81
Rot. Bonds5

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

[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 2004901) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID2004901
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1F
InChIInChI=1S/C26H27FN4O2S/c1-17-6-4-5-7-22(17)31-26-20(18(2)28-31)15-24(34-26)25(32)30-12-10-29(11-13-30)16-19-8-9-23(33-3)21(27)14-19/h4-9,14-15H,10-13,16H2,1-3H3
InChIKeyJKPBTYLCTUOWSE-UHFFFAOYSA-N
XLogP4.81
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 139014614
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2014815
(4-benzylpiperazin-1-yl)-[3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2022815
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(5-methyl-2-phenyltriazol-4-yl)methanone
CID 31329220
[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
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazole-5-carboxylic acid
CID 16637061
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51212932
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 51189808
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 32767746

Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 2004901) is [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cc4c(C)nn(-c5ccccc5C)c4s3)CC2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is JKPBTYLCTUOWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-17-6-4-5-7-22(17)31-26-20(18(2)28-31)15-24(34-26)25(32)30-12-10-29(11-13-30)16-19-8-9-23(33-3)21(27)14-19/h4-9,14-15H,10-13,16H2,1-3H3.
What are the key properties of [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 478.59 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-[3-methyl-1-(2-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 2004901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).