N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide

C21H21FN4O3 — CID 35819656

IUPACN'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2cnn(-c3ccccc3F)c2C)c1
InChIInChI=1S/C21H21FN4O3/c1-13-8-9-14(2)19(10-13)29-12-20(27)24-25-21(28)16-11-23-26(15(16)3)18-7-5-4-6-17(18)22/h4-11H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyJKMKUFISMLUZPG-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.78
Rot. Bonds5

About N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide (PubChem CID 35819656) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
PubChem CID35819656
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC NameN'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)c2cnn(-c3ccccc3F)c2C)c1
InChIInChI=1S/C21H21FN4O3/c1-13-8-9-14(2)19(10-13)29-12-20(27)24-25-21(28)16-11-23-26(15(16)3)18-7-5-4-6-17(18)22/h4-11H,12H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyJKMKUFISMLUZPG-UHFFFAOYSA-N
XLogP2.78
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.78
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

N'-(2-fluorobenzoyl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 33480680
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(2-fluorophenoxy)acetohydrazide
CID 7943429
N'-[2-(2,5-dimethylphenoxy)acetyl]-2,3,4,5-tetrafluorobenzohydrazide
CID 3442692
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(tetrazol-1-yl)benzohydrazide
CID 55333176
N'-(2,5-dimethylfuran-3-carbonyl)-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide
CID 33481092
1-(2-fluorophenyl)-5-methyl-N-(4-methylphenyl)pyrazole-4-carboxamide
CID 33398860
N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 55902341
1-(2-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 43049949
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methoxynaphthalene-2-carbohydrazide
CID 9393736
5-chloro-N'-[2-(2,5-dimethylphenoxy)acetyl]-2-hydroxybenzohydrazide
CID 55376169
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965967
N-[2-(2,6-dichlorophenyl)ethyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 60566225

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide (CID 35819656) is N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)c2cnn(-c3ccccc3F)c2C)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide?
The InChIKey is JKMKUFISMLUZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-13-8-9-14(2)19(10-13)29-12-20(27)24-25-21(28)16-11-23-26(15(16)3)18-7-5-4-6-17(18)22/h4-11H,12H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide?
N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide has a molecular weight of 396.42 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2-fluorophenyl)-5-methylpyrazole-4-carbohydrazide is sourced from PubChem (CID 35819656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).