4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide

C25H26ClN5O3 — CID 46634737

IUPAC4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NNC(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H26ClN5O3/c1-17-23(18(2)31(30-17)15-3-14-27)12-13-24(32)28-29-25(33)20-6-4-19(5-7-20)16-34-22-10-8-21(26)9-11-22/h4-11H,3,12-13,15-16H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyMJDXWOOQUJGQJK-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.04
Rot. Bonds9

About 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide

4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide (PubChem CID 46634737) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide
PubChem CID46634737
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC Name4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NNC(=O)c1ccc(COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H26ClN5O3/c1-17-23(18(2)31(30-17)15-3-14-27)12-13-24(32)28-29-25(33)20-6-4-19(5-7-20)16-34-22-10-8-21(26)9-11-22/h4-11H,3,12-13,15-16H2,1-2H3,(H,28,32)(H,29,33)
InChIKeyMJDXWOOQUJGQJK-UHFFFAOYSA-N
XLogP4.04
TPSA109.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31533399
N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 46634733
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 31533006
N-[2-(4-chlorophenyl)sulfanylethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 31406205
N'-butanoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 24536714
N'-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoyl]-4-ethoxybenzohydrazide
CID 9086483
4-[(4-chlorophenoxy)methyl]-N'-(3-ethylsulfanylpropanoyl)benzohydrazide
CID 55786769
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(6-methoxynaphthalen-2-yl)methyl]propanamide
CID 31533852
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 55556781
4-[(4-chlorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19337759
4-[(4-chlorophenoxy)methyl]-N'-[2-(4-methoxyphenoxy)acetyl]benzohydrazide
CID 27259570

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide?
The IUPAC name of 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide (CID 46634737) is 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide.
What is the SMILES notation for 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide?
The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide is Cc1nn(CCC#N)c(C)c1CCC(=O)NNC(=O)c1ccc(COc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide?
The InChIKey is MJDXWOOQUJGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-17-23(18(2)31(30-17)15-3-14-27)12-13-24(32)28-29-25(33)20-6-4-19(5-7-20)16-34-22-10-8-21(26)9-11-22/h4-11H,3,12-13,15-16H2,1-2H3,(H,28,32)(H,29,33).
What are the key properties of 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide?
4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide has a molecular weight of 479.97 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenoxy)methyl]-N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]benzohydrazide is sourced from PubChem (CID 46634737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).