2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

C22H21BrClFN4O3 — CID 4141454

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H21BrClFN4O3/c1-13-22(23)14(2)29(28-13)11-21(30)27-26-10-15-7-8-19(20(9-15)31-3)32-12-16-17(24)5-4-6-18(16)25/h4-10H,11-12H2,1-3H3,(H,27,30)
InChIKeyBYLBYNALYVWAPX-UHFFFAOYSA-N
MW523.79 g/mol
LogP4.79
Rot. Bonds8

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 4141454) has the molecular formula C22H21BrClFN4O3 and a molecular weight of 523.79 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID4141454
Molecular FormulaC22H21BrClFN4O3
Molecular Weight523.79 g/mol
Exact Mass522.05
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H21BrClFN4O3/c1-13-22(23)14(2)29(28-13)11-21(30)27-26-10-15-7-8-19(20(9-15)31-3)32-12-16-17(24)5-4-6-18(16)25/h4-10H,11-12H2,1-3H3,(H,27,30)
InChIKeyBYLBYNALYVWAPX-UHFFFAOYSA-N
XLogP4.79
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.79
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
CID 6874103
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2344694
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 3423344
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3459798
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 3648942
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4061774
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
CID 4087723
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4103567
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide
CID 4165339
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]acetamide
CID 4194563
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
CID 4195702
N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4217777

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 4141454) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is BYLBYNALYVWAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrClFN4O3/c1-13-22(23)14(2)29(28-13)11-21(30)27-26-10-15-7-8-19(20(9-15)31-3)32-12-16-17(24)5-4-6-18(16)25/h4-10H,11-12H2,1-3H3,(H,27,30).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 523.79 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 4141454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).