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

C20H21F3N4O2S — CID 29097491

IUPAC[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)CC2)cc1
InChIInChI=1S/C20H21F3N4O2S/c1-25-19-15(17(24-25)20(21,22)23)11-16(30-19)18(28)27-9-7-26(8-10-27)12-13-3-5-14(29-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyBCULVDJQSLYTNG-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.62
Rot. Bonds4

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

[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 29097491) has the molecular formula C20H21F3N4O2S and a molecular weight of 438.48 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID29097491
Molecular FormulaC20H21F3N4O2S
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCOc1ccc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)CC2)cc1
InChIInChI=1S/C20H21F3N4O2S/c1-25-19-15(17(24-25)20(21,22)23)11-16(30-19)18(28)27-9-7-26(8-10-27)12-13-3-5-14(29-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3
InChIKeyBCULVDJQSLYTNG-UHFFFAOYSA-N
XLogP3.62
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096823
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 29097028
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096822
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19616975
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097578
[4-chloro-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 19323183
[(3R)-3-methylpiperidin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096522
[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17026367
3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 19498459
2-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50978941
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 70709951

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 29097491) is [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is COc1ccc(CN2CCN(C(=O)c3cc4c(C(F)(F)F)nn(C)c4s3)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is BCULVDJQSLYTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O2S/c1-25-19-15(17(24-25)20(21,22)23)11-16(30-19)18(28)27-9-7-26(8-10-27)12-13-3-5-14(29-2)6-4-13/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 438.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 29097491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).