2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

C18H20Cl2F3N5O2 — CID 11236656

IUPAC2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN)CC2)ccc1Cl
InChIInChI=1S/C18H20Cl2F3N5O2/c1-30-14-8-11(2-3-12(14)19)26-4-6-27(7-5-26)15(29)10-28-13(9-24)16(20)17(25-28)18(21,22)23/h2-3,8H,4-7,9-10,24H2,1H3
InChIKeyPFECKMSFPMPGLP-UHFFFAOYSA-N
MW466.29 g/mol
LogP3.02
Rot. Bonds5

About 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 11236656) has the molecular formula C18H20Cl2F3N5O2 and a molecular weight of 466.29 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID11236656
Molecular FormulaC18H20Cl2F3N5O2
Molecular Weight466.29 g/mol
Exact Mass465.09
IUPAC Name2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN)CC2)ccc1Cl
InChIInChI=1S/C18H20Cl2F3N5O2/c1-30-14-8-11(2-3-12(14)19)26-4-6-27(7-5-26)15(29)10-28-13(9-24)16(20)17(25-28)18(21,22)23/h2-3,8H,4-7,9-10,24H2,1H3
InChIKeyPFECKMSFPMPGLP-UHFFFAOYSA-N
XLogP3.02
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[4-Chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11351191
1-[4-(4-Chloro-3-ethoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070983
1-[4-(4-Chloro-3-isopropoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070984
2-(3-Amino-4-chloro-5-methyl-pyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)-piperazin-1-yl]-ethanone
CID 21071046
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methyl-3-methylsulfonylpyrazol-1-yl)ethanone
CID 57840192
2-(3-Bromo-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840282
4-Chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
CID 57840295
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methylpyrazol-1-yl)ethanone
CID 57840312
2-[4-Chloro-3-(hydroxymethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840315
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840356

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone (CID 11236656) is 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3CN)CC2)ccc1Cl.
What is the InChIKey of 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is PFECKMSFPMPGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F3N5O2/c1-30-14-8-11(2-3-12(14)19)26-4-6-27(7-5-26)15(29)10-28-13(9-24)16(20)17(25-28)18(21,22)23/h2-3,8H,4-7,9-10,24H2,1H3.
What are the key properties of 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone?
2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 466.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 11236656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).