[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

C22H24ClFN4OS — CID 19494725

IUPAC[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2csc(C(=O)N3CCN(Cc4ccccc4F)CC3)c2)c(C)c1Cl
InChIInChI=1S/C22H24ClFN4OS/c1-15-21(23)16(2)28(25-15)12-17-11-20(30-14-17)22(29)27-9-7-26(8-10-27)13-18-5-3-4-6-19(18)24/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyKCGYGJYHDMBJLM-UHFFFAOYSA-N
MW446.98 g/mol
LogP4.36
Rot. Bonds5

About [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone

[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19494725) has the molecular formula C22H24ClFN4OS and a molecular weight of 446.98 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19494725
Molecular FormulaC22H24ClFN4OS
Molecular Weight446.98 g/mol
Exact Mass446.13
IUPAC Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2csc(C(=O)N3CCN(Cc4ccccc4F)CC3)c2)c(C)c1Cl
InChIInChI=1S/C22H24ClFN4OS/c1-15-21(23)16(2)28(25-15)12-17-11-20(30-14-17)22(29)27-9-7-26(8-10-27)13-18-5-3-4-6-19(18)24/h3-6,11,14H,7-10,12-13H2,1-2H3
InChIKeyKCGYGJYHDMBJLM-UHFFFAOYSA-N
XLogP4.36
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.98
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494683
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19494733
azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494634
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophen-2-yl]methanone
CID 19496869
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-(phenoxymethyl)thiophen-2-yl]methanone
CID 19490964
[4-[(4-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19503399
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494855
(4-chloro-1-methylpyrazol-3-yl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19279147
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]thiophen-2-yl]methanone
CID 19495105
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(3-chlorophenoxy)methyl]thiophen-2-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 19505198
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-[4-[(3-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19491146

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19494725) is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1nn(Cc2csc(C(=O)N3CCN(Cc4ccccc4F)CC3)c2)c(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is KCGYGJYHDMBJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4OS/c1-15-21(23)16(2)28(25-15)12-17-11-20(30-14-17)22(29)27-9-7-26(8-10-27)13-18-5-3-4-6-19(18)24/h3-6,11,14H,7-10,12-13H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 446.98 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19494725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).