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

C20H27FN4O3 — CID 46653893

IUPACN'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NNC(=O)C(C)Oc1ccccc1F
InChIInChI=1S/C20H27FN4O3/c1-12(2)11-25-14(4)16(13(3)24-25)10-19(26)22-23-20(27)15(5)28-18-9-7-6-8-17(18)21/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyBNCXBKBWYBMKJK-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.45
Rot. Bonds7

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

N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide (PubChem CID 46653893) has the molecular formula C20H27FN4O3 and a molecular weight of 390.46 g/mol. Its IUPAC name is N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide.

Molecular Properties

Compound NameN'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide
PubChem CID46653893
Molecular FormulaC20H27FN4O3
Molecular Weight390.46 g/mol
Exact Mass390.21
IUPAC NameN'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide
SMILESCc1nn(CC(C)C)c(C)c1CC(=O)NNC(=O)C(C)Oc1ccccc1F
InChIInChI=1S/C20H27FN4O3/c1-12(2)11-25-14(4)16(13(3)24-25)10-19(26)22-23-20(27)15(5)28-18-9-7-6-8-17(18)21/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyBNCXBKBWYBMKJK-UHFFFAOYSA-N
XLogP2.45
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.45
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

2-(3-bromophenoxy)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]propanehydrazide
CID 46656899
(2S)-N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(4-ethoxyphenoxy)propanehydrazide
CID 9088700
N'-[2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 24634656
(2S)-N'-[2-(2,6-dichlorophenyl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 7760988
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-methoxyphenyl)acetamide
CID 36838601
2-(2-fluorophenoxy)-N'-[2-(2-fluorophenoxy)acetyl]propanehydrazide
CID 51156370
2-(2-fluorophenoxy)-N'-(2-methoxyacetyl)propanehydrazide
CID 47102861
(2R)-N'-[2-(4-bromophenyl)acetyl]-2-(2-fluorophenoxy)propanehydrazide
CID 7910909
(2S)-2-(4-fluorophenoxy)-N'-[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]propanehydrazide
CID 51959268
2-[2-[[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]amino]phenyl]acetic acid
CID 119218316
N'-[2-(4-chlorophenyl)sulfanylacetyl]-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetohydrazide
CID 36850430
2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(1-phenylethyl)acetamide
CID 46652170

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide?
The IUPAC name of N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide (CID 46653893) is N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide.
What is the SMILES notation for N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide?
The canonical SMILES for N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide is Cc1nn(CC(C)C)c(C)c1CC(=O)NNC(=O)C(C)Oc1ccccc1F.
What is the InChIKey of N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide?
The InChIKey is BNCXBKBWYBMKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O3/c1-12(2)11-25-14(4)16(13(3)24-25)10-19(26)22-23-20(27)15(5)28-18-9-7-6-8-17(18)21/h6-9,12,15H,10-11H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide?
N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide has a molecular weight of 390.46 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]-2-(2-fluorophenoxy)propanehydrazide is sourced from PubChem (CID 46653893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).