(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

C21H21ClN4O3 — CID 45276658

IUPAC(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C21H21ClN4O3/c1-23-21(27)20(25-28-3)17-7-5-4-6-15(17)13-29-19-12-18(24-26(19)2)14-8-10-16(22)11-9-14/h4-12H,13H2,1-3H3,(H,23,27)/b25-20+
InChIKeyRHLFGYCCGXOCFK-LKUDQCMESA-N
MW412.88 g/mol
LogP3.42
Rot. Bonds7

About (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide

(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (PubChem CID 45276658) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.

Molecular Properties

Compound Name(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
PubChem CID45276658
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
SMILESCNC(=O)/C(=N/OC)c1ccccc1COc1cc(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C21H21ClN4O3/c1-23-21(27)20(25-28-3)17-7-5-4-6-15(17)13-29-19-12-18(24-26(19)2)14-8-10-16(22)11-9-14/h4-12H,13H2,1-3H3,(H,23,27)/b25-20+
InChIKeyRHLFGYCCGXOCFK-LKUDQCMESA-N
XLogP3.42
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 53.42
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The IUPAC name of (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide (CID 45276658) is (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide.
What is the SMILES notation for (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The canonical SMILES for (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is CNC(=O)/C(=N/OC)c1ccccc1COc1cc(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
The InChIKey is RHLFGYCCGXOCFK-LKUDQCMESA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-23-21(27)20(25-28-3)17-7-5-4-6-15(17)13-29-19-12-18(24-26(19)2)14-8-10-16(22)11-9-14/h4-12H,13H2,1-3H3,(H,23,27)/b25-20+.
What are the key properties of (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide?
(2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide has a molecular weight of 412.88 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide is sourced from PubChem (CID 45276658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).