N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

C20H23BrN4O3 — CID 19444865

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)c1noc(C)c1COc1cc(C)ccc1C
InChIInChI=1S/C20H23BrN4O3/c1-5-25-17(16(21)9-23-25)10-22-20(26)19-15(14(4)28-24-19)11-27-18-8-12(2)6-7-13(18)3/h6-9H,5,10-11H2,1-4H3,(H,22,26)
InChIKeyWYHWCBGMCOKSKB-UHFFFAOYSA-N
MW447.33 g/mol
LogP4.09
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (PubChem CID 19444865) has the molecular formula C20H23BrN4O3 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
PubChem CID19444865
Molecular FormulaC20H23BrN4O3
Molecular Weight447.33 g/mol
Exact Mass446.10
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)c1noc(C)c1COc1cc(C)ccc1C
InChIInChI=1S/C20H23BrN4O3/c1-5-25-17(16(21)9-23-25)10-22-20(26)19-15(14(4)28-24-19)11-27-18-8-12(2)6-7-13(18)3/h6-9H,5,10-11H2,1-4H3,(H,22,26)
InChIKeyWYHWCBGMCOKSKB-UHFFFAOYSA-N
XLogP4.09
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[(2,5-dimethylphenoxy)methyl]-4-methoxybenzamide
CID 19323074
N-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444848
N-(5-bromo-2-pyridinyl)-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444657
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444421
N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444919
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444797
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444914
4-[(2,4-dimethylphenoxy)methyl]-5-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19484187
4-[(2,5-dimethylphenoxy)methyl]-5-methyl-N-[5-methyl-1-[(3-methylphenyl)methyl]pyrazol-3-yl]-1,2-oxazole-3-carboxamide
CID 19444890
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2-fluorophenoxy)methyl]-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 19490317
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,5-dimethyl-4-(phenoxymethyl)-1,2-oxazole-3-carboxamide
CID 19488120
4-[(2,5-dimethylphenoxy)methyl]-5-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2-oxazole-3-carboxamide
CID 19444856

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide (CID 19444865) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is CCn1ncc(Br)c1CNC(=O)c1noc(C)c1COc1cc(C)ccc1C.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is WYHWCBGMCOKSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O3/c1-5-25-17(16(21)9-23-25)10-22-20(26)19-15(14(4)28-24-19)11-27-18-8-12(2)6-7-13(18)3/h6-9H,5,10-11H2,1-4H3,(H,22,26).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 19444865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).