2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide

C19H23BrN4O3 — CID 55903819

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N(Cc1cnn(C)c1)C(C)C
InChIInChI=1S/C19H23BrN4O3/c1-5-26-17-7-14(8-21)6-16(20)19(17)27-12-18(25)24(13(2)3)11-15-9-22-23(4)10-15/h6-7,9-10,13H,5,11-12H2,1-4H3
InChIKeyPEUAVXAJTJKYHF-UHFFFAOYSA-N
MW435.32 g/mol
LogP3.27
Rot. Bonds8

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide (PubChem CID 55903819) has the molecular formula C19H23BrN4O3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
PubChem CID55903819
Molecular FormulaC19H23BrN4O3
Molecular Weight435.32 g/mol
Exact Mass434.10
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)N(Cc1cnn(C)c1)C(C)C
InChIInChI=1S/C19H23BrN4O3/c1-5-26-17-7-14(8-21)6-16(20)19(17)27-12-18(25)24(13(2)3)11-15-9-22-23(4)10-15/h6-7,9-10,13H,5,11-12H2,1-4H3
InChIKeyPEUAVXAJTJKYHF-UHFFFAOYSA-N
XLogP3.27
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide (CID 55903819) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)N(Cc1cnn(C)c1)C(C)C.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
The InChIKey is PEUAVXAJTJKYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3/c1-5-26-17-7-14(8-21)6-16(20)19(17)27-12-18(25)24(13(2)3)11-15-9-22-23(4)10-15/h6-7,9-10,13H,5,11-12H2,1-4H3.
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide has a molecular weight of 435.32 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide is sourced from PubChem (CID 55903819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).