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

C22H23Cl2FN4OS — CID 19494683

IUPAC[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2csc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)c2)c(C)c1Cl
InChIInChI=1S/C22H23Cl2FN4OS/c1-14-21(24)15(2)29(26-14)11-16-9-20(31-13-16)22(30)28-7-5-27(6-8-28)12-17-3-4-18(25)10-19(17)23/h3-4,9-10,13H,5-8,11-12H2,1-2H3
InChIKeyPTOLWPORSFQBPQ-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.01
Rot. Bonds5

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

[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19494683) has the molecular formula C22H23Cl2FN4OS and a molecular weight of 481.42 g/mol. Its IUPAC name is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID19494683
Molecular FormulaC22H23Cl2FN4OS
Molecular Weight481.42 g/mol
Exact Mass480.10
IUPAC Name[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
SMILESCc1nn(Cc2csc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)c2)c(C)c1Cl
InChIInChI=1S/C22H23Cl2FN4OS/c1-14-21(24)15(2)29(26-14)11-16-9-20(31-13-16)22(30)28-7-5-27(6-8-28)12-17-3-4-18(25)10-19(17)23/h3-4,9-10,13H,5-8,11-12H2,1-2H3
InChIKeyPTOLWPORSFQBPQ-UHFFFAOYSA-N
XLogP5.01
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.01
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-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19494725
azepan-1-yl-[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494634
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(4-chloropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19494498
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19494733
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,4-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19471887
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-nitrophenoxy)methyl]thiophen-2-yl]methanone
CID 19501052
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophen-2-yl]methanone
CID 19496642
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methanone
CID 19290953
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(1-ethylpyrazol-3-yl)methanone
CID 19279205
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19494580
[2-(aminomethyl)-1,3-thiazol-4-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 119853363

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19494683) is [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-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-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1nn(Cc2csc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)c2)c(C)c1Cl.
What is the InChIKey of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is PTOLWPORSFQBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN4OS/c1-14-21(24)15(2)29(26-14)11-16-9-20(31-13-16)22(30)28-7-5-27(6-8-28)12-17-3-4-18(25)10-19(17)23/h3-4,9-10,13H,5-8,11-12H2,1-2H3.
What are the key properties of [4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone?
[4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]thiophen-2-yl]-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 481.42 g/mol, XLogP of 5.01, 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-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19494683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).