[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone

C21H23ClN4OS — CID 19494561

IUPAC[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cc(Cn4cc(Cl)cn4)cs3)CC2)cc1
InChIInChI=1S/C21H23ClN4OS/c1-16-2-4-17(5-3-16)12-24-6-8-25(9-7-24)21(27)20-10-18(15-28-20)13-26-14-19(22)11-23-26/h2-5,10-11,14-15H,6-9,12-13H2,1H3
InChIKeyBHUMMNPBMADDDW-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.91
Rot. Bonds5

About [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19494561) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
PubChem CID19494561
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
SMILESCc1ccc(CN2CCN(C(=O)c3cc(Cn4cc(Cl)cn4)cs3)CC2)cc1
InChIInChI=1S/C21H23ClN4OS/c1-16-2-4-17(5-3-16)12-24-6-8-25(9-7-24)21(27)20-10-18(15-28-20)13-26-14-19(22)11-23-26/h2-5,10-11,14-15H,6-9,12-13H2,1H3
InChIKeyBHUMMNPBMADDDW-UHFFFAOYSA-N
XLogP3.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494498
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494953
[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 19494531
4-[(4-chloropyrazol-1-yl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiophene-2-carboxamide
CID 19490695
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19493022
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497113
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19498826
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
[4-[(3,5-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19505568
4-[(4-chloropyrazol-1-yl)methyl]-N-[(4-fluorophenyl)methyl]thiophene-2-carboxamide
CID 19490702
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471777
[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19492850

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone (CID 19494561) is [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is Cc1ccc(CN2CCN(C(=O)c3cc(Cn4cc(Cl)cn4)cs3)CC2)cc1.
What is the InChIKey of [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is BHUMMNPBMADDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-16-2-4-17(5-3-16)12-24-6-8-25(9-7-24)21(27)20-10-18(15-28-20)13-26-14-19(22)11-23-26/h2-5,10-11,14-15H,6-9,12-13H2,1H3.
What are the key properties of [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 414.96 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19494561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).