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

C23H23BrClFN4O3 — CID 4195702

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H23BrClFN4O3/c1-4-32-21-10-16(8-9-20(21)33-13-17-18(25)6-5-7-19(17)26)11-27-28-22(31)12-30-15(3)23(24)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31)
InChIKeySCOVRHJDJYEVOU-UHFFFAOYSA-N
MW537.82 g/mol
LogP5.18
Rot. Bonds9

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (PubChem CID 4195702) has the molecular formula C23H23BrClFN4O3 and a molecular weight of 537.82 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
PubChem CID4195702
Molecular FormulaC23H23BrClFN4O3
Molecular Weight537.82 g/mol
Exact Mass536.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide
SMILESCCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C23H23BrClFN4O3/c1-4-32-21-10-16(8-9-20(21)33-13-17-18(25)6-5-7-19(17)26)11-27-28-22(31)12-30-15(3)23(24)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31)
InChIKeySCOVRHJDJYEVOU-UHFFFAOYSA-N
XLogP5.18
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.82
LogP ≤ 55.18
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-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4141454
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
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-ethoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide (CID 4195702) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide is CCOc1cc(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-ethoxyphenyl]methylideneamino]acetamide?
The InChIKey is SCOVRHJDJYEVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrClFN4O3/c1-4-32-21-10-16(8-9-20(21)33-13-17-18(25)6-5-7-19(17)26)11-27-28-22(31)12-30-15(3)23(24)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]acetamide has a molecular weight of 537.82 g/mol, XLogP of 5.18, 9 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-ethoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 4195702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).