4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide

C21H20BrClN4O3 — CID 6874103

IUPAC4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2nn(C)cc2Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H20BrClN4O3/c1-3-29-19-10-14(11-24-25-21(28)20-16(22)12-27(2)26-20)8-9-18(19)30-13-15-6-4-5-7-17(15)23/h4-12H,3,13H2,1-2H3,(H,25,28)/b24-11+
InChIKeyIVDLLDPYBLVDJE-BHGWPJFGSA-N
MW491.77 g/mol
LogP4.58
Rot. Bonds8

About 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 6874103) has the molecular formula C21H20BrClN4O3 and a molecular weight of 491.77 g/mol. Its IUPAC name is 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID6874103
Molecular FormulaC21H20BrClN4O3
Molecular Weight491.77 g/mol
Exact Mass490.04
IUPAC Name4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2nn(C)cc2Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C21H20BrClN4O3/c1-3-29-19-10-14(11-24-25-21(28)20-16(22)12-27(2)26-20)8-9-18(19)30-13-15-6-4-5-7-17(15)23/h4-12H,3,13H2,1-2H3,(H,25,28)/b24-11+
InChIKeyIVDLLDPYBLVDJE-BHGWPJFGSA-N
XLogP4.58
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.77
LogP ≤ 54.58
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 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide (CID 6874103) is 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide is CCOc1cc(/C=N/NC(=O)c2nn(C)cc2Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is IVDLLDPYBLVDJE-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H20BrClN4O3/c1-3-29-19-10-14(11-24-25-21(28)20-16(22)12-27(2)26-20)8-9-18(19)30-13-15-6-4-5-7-17(15)23/h4-12H,3,13H2,1-2H3,(H,25,28)/b24-11+.
What are the key properties of 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 491.77 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 6874103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).