1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C20H22Cl2F3N5O3 — CID 76580137

IUPAC1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCON=Cc1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C20H22Cl2F3N5O3/c1-12-18(22)19(20(23,24)25)27-30(12)11-17(31)29-6-4-28(5-7-29)15-9-16(32-2)14(21)8-13(15)10-26-33-3/h8-10H,4-7,11H2,1-3H3
InChIKeyYZAQCRKQESCDID-UHFFFAOYSA-N
MW508.33 g/mol
LogP3.85
Rot. Bonds6

About 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 76580137) has the molecular formula C20H22Cl2F3N5O3 and a molecular weight of 508.33 g/mol. Its IUPAC name is 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID76580137
Molecular FormulaC20H22Cl2F3N5O3
Molecular Weight508.33 g/mol
Exact Mass507.11
IUPAC Name1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCON=Cc1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C20H22Cl2F3N5O3/c1-12-18(22)19(20(23,24)25)27-30(12)11-17(31)29-6-4-28(5-7-29)15-9-16(32-2)14(21)8-13(15)10-26-33-3/h8-10H,4-7,11H2,1-3H3
InChIKeyYZAQCRKQESCDID-UHFFFAOYSA-N
XLogP3.85
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 76580137) is 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is CON=Cc1cc(Cl)c(OC)cc1N1CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.
What is the InChIKey of 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is YZAQCRKQESCDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2F3N5O3/c1-12-18(22)19(20(23,24)25)27-30(12)11-17(31)29-6-4-28(5-7-29)15-9-16(32-2)14(21)8-13(15)10-26-33-3/h8-10H,4-7,11H2,1-3H3.
What are the key properties of 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 508.33 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-chloro-5-methoxy-2-(methoxyiminomethyl)phenyl]piperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 76580137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).