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

C19H17Cl2F3N4OS — CID 29096822

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)sc21
InChIInChI=1S/C19H17Cl2F3N4OS/c1-26-18-13(16(25-26)19(22,23)24)9-15(30-18)17(29)28-6-4-27(5-7-28)10-11-2-3-12(20)8-14(11)21/h2-3,8-9H,4-7,10H2,1H3
InChIKeyNBGJECXGBLTSRE-UHFFFAOYSA-N
MW477.34 g/mol
LogP4.92
Rot. Bonds3

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

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (PubChem CID 29096822) has the molecular formula C19H17Cl2F3N4OS and a molecular weight of 477.34 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
PubChem CID29096822
Molecular FormulaC19H17Cl2F3N4OS
Molecular Weight477.34 g/mol
Exact Mass476.05
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)sc21
InChIInChI=1S/C19H17Cl2F3N4OS/c1-26-18-13(16(25-26)19(22,23)24)9-15(30-18)17(29)28-6-4-27(5-7-28)10-11-2-3-12(20)8-14(11)21/h2-3,8-9H,4-7,10H2,1H3
InChIKeyNBGJECXGBLTSRE-UHFFFAOYSA-N
XLogP4.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.34
LogP ≤ 54.92
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-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 29097028
[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
[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]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479072
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29097578
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 19279232
1-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 19527787
[(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
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 56543726
[1-[(2,4-dichlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647450

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone (CID 29096822) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)sc21.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
The InChIKey is NBGJECXGBLTSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F3N4OS/c1-26-18-13(16(25-26)19(22,23)24)9-15(30-18)17(29)28-6-4-27(5-7-28)10-11-2-3-12(20)8-14(11)21/h2-3,8-9H,4-7,10H2,1H3.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone has a molecular weight of 477.34 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone is sourced from PubChem (CID 29096822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).