(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C25H25ClN4OS — CID 19331778

IUPAC(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C25H25ClN4OS/c1-17-21(18(2)30(27-17)19-8-4-3-5-9-19)16-28-12-14-29(15-13-28)25(31)24-23(26)20-10-6-7-11-22(20)32-24/h3-11H,12-16H2,1-2H3
InChIKeyRHAOSVJSJQWARD-UHFFFAOYSA-N
MW465.02 g/mol
LogP5.32
Rot. Bonds4

About (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331778) has the molecular formula C25H25ClN4OS and a molecular weight of 465.02 g/mol. Its IUPAC name is (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19331778
Molecular FormulaC25H25ClN4OS
Molecular Weight465.02 g/mol
Exact Mass464.14
IUPAC Name(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C25H25ClN4OS/c1-17-21(18(2)30(27-17)19-8-4-3-5-9-19)16-28-12-14-29(15-13-28)25(31)24-23(26)20-10-6-7-11-22(20)32-24/h3-11H,12-16H2,1-2H3
InChIKeyRHAOSVJSJQWARD-UHFFFAOYSA-N
XLogP5.32
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.02
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19331795
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
(4-bromophenyl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331510
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331747
[4-(3-chloro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
CID 1000910
[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 134698702
(3-chloro-1-benzothiophen-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17148808
1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 44755829
2-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 110880028
[3-(1-adamantyl)-1-phenylpyrazol-4-yl]-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331493
(E)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 19331528
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19331614

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331778) is (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is RHAOSVJSJQWARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4OS/c1-17-21(18(2)30(27-17)19-8-4-3-5-9-19)16-28-12-14-29(15-13-28)25(31)24-23(26)20-10-6-7-11-22(20)32-24/h3-11H,12-16H2,1-2H3.
What are the key properties of (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 465.02 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-benzothiophen-2-yl)-[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).