2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide

C20H27BrN4O3 — CID 46656899

IUPAC2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NNC(=O)C(C)Oc1cccc(Br)c1
InChIInChI=1S/C20H27BrN4O3/c1-12(2)11-25-14(4)18(13(3)24-25)10-19(26)22-23-20(27)15(5)28-17-8-6-7-16(21)9-17/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyDJZBWHKIXWVNGE-UHFFFAOYSA-N
MW451.37 g/mol
LogP3.08
Rot. Bonds7

About 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide

2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide (PubChem CID 46656899) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide
PubChem CID46656899
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Name2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NNC(=O)C(C)Oc1cccc(Br)c1
InChIInChI=1S/C20H27BrN4O3/c1-12(2)11-25-14(4)18(13(3)24-25)10-19(26)22-23-20(27)15(5)28-17-8-6-7-16(21)9-17/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyDJZBWHKIXWVNGE-UHFFFAOYSA-N
XLogP3.08
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 9088700
N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 46653893
2-(3-bromophenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425398
(2R)-2-(3-bromophenoxy)-N'-[2-(3,4-dimethylphenyl)acetyl]propanehydrazide
CID 9370726
(2R)-2-(3-bromophenoxy)-N'-[2-(3-fluorophenyl)acetyl]propanehydrazide
CID 9371318
2-(3-bromophenoxy)-N'-[2-(3-methoxy-4-methylphenyl)acetyl]propanehydrazide
CID 17496367
(2R)-2-(3-bromophenoxy)-N'-(2-methylsulfanylacetyl)propanehydrazide
CID 9370776
(2S)-2-(3-bromophenoxy)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 9371143
(2S)-2-(3-bromophenoxy)-N'-[2-(2-fluorophenyl)acetyl]propanehydrazide
CID 9371251
2-(3-bromophenoxy)-N'-(2-phenoxyacetyl)propanehydrazide
CID 51161488
N'-[2-(3-bromophenoxy)propanoyl]-2-methylbutanehydrazide
CID 43042560
(4-bromo-2-fluorophenyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55413339

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide?
The IUPAC name of 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide (CID 46656899) is 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide.
What is the SMILES notation for 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide?
The canonical SMILES for 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide is Cc1nn(CC(C)C)c(C)c1CC(=O)NNC(=O)C(C)Oc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide?
The InChIKey is DJZBWHKIXWVNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O3/c1-12(2)11-25-14(4)18(13(3)24-25)10-19(26)22-23-20(27)15(5)28-17-8-6-7-16(21)9-17/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide?
2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide has a molecular weight of 451.37 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide is sourced from PubChem (CID 46656899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).