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

C23H21F3N4OS — CID 29097028

IUPAC[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)sc21
InChIInChI=1S/C23H21F3N4OS/c1-28-22-18(20(27-28)23(24,25)26)13-19(32-22)21(31)30-11-9-29(10-12-30)14-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,13H,9-12,14H2,1H3
InChIKeyMLBVGUUGGWESOS-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.76
Rot. Bonds3

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

[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone (PubChem CID 29097028) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
PubChem CID29097028
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)sc21
InChIInChI=1S/C23H21F3N4OS/c1-28-22-18(20(27-28)23(24,25)26)13-19(32-22)21(31)30-11-9-29(10-12-30)14-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,13H,9-12,14H2,1H3
InChIKeyMLBVGUUGGWESOS-UHFFFAOYSA-N
XLogP4.76
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(pyridin-2-ylmethyl)piperazin-1-yl]methanone
CID 19616975
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096822
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096823
[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097491
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097578
[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 17026367
(5-methylthiophen-2-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 24549487
[(3R)-3-methylpiperidin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096522
(4-methylsulfonylpiperazin-1-yl)-[1-phenyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097932
[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 70709951
(3,5-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9397599
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

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone (CID 29097028) is [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone is Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4cccc5ccccc45)CC3)sc21.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is MLBVGUUGGWESOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c1-28-22-18(20(27-28)23(24,25)26)13-19(32-22)21(31)30-11-9-29(10-12-30)14-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,13H,9-12,14H2,1H3.
What are the key properties of [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone?
[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 458.51 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 29097028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).