4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide

C16H20ClN3O2 — CID 51307640

IUPAC4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide
SMILESCc1cc(NC(=O)CCCOc2ccc(Cl)c(C)c2)n(C)n1
InChIInChI=1S/C16H20ClN3O2/c1-11-9-13(6-7-14(11)17)22-8-4-5-16(21)18-15-10-12(2)19-20(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)
InChIKeyPVJGAWVDCSOQTP-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.49
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide

4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide (PubChem CID 51307640) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide
PubChem CID51307640
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide
SMILESCc1cc(NC(=O)CCCOc2ccc(Cl)c(C)c2)n(C)n1
InChIInChI=1S/C16H20ClN3O2/c1-11-9-13(6-7-14(11)17)22-8-4-5-16(21)18-15-10-12(2)19-20(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21)
InChIKeyPVJGAWVDCSOQTP-UHFFFAOYSA-N
XLogP3.49
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
4-(4-chloro-3-methylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 19191212
4-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19191267
4-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)butanamide;hydrochloride
CID 120644460
4-(4-chloro-3-methylphenoxy)-N-(1,3-thiazol-2-yl)butanamide
CID 2666592
4-(4-chloro-3-methylphenoxy)-N-(2-ethylphenyl)butanamide
CID 4797069
4-(4-chloro-3-methylphenoxy)-N-(2-hydroxy-4-methylphenyl)butanamide
CID 51552249
4-(4-chloro-3-methylphenoxy)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]butanamide
CID 32937961
4-(4-chloro-3-methylphenoxy)-N-[2-chloro-5-(trifluoromethyl)phenyl]butanamide
CID 19191291
4-(4-chloro-3-methylphenoxy)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]butanamide
CID 19191298
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide (CID 51307640) is 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide is Cc1cc(NC(=O)CCCOc2ccc(Cl)c(C)c2)n(C)n1.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide?
The InChIKey is PVJGAWVDCSOQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-11-9-13(6-7-14(11)17)22-8-4-5-16(21)18-15-10-12(2)19-20(15)3/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,21).
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide?
4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide has a molecular weight of 321.81 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-(2,5-dimethylpyrazol-3-yl)butanamide is sourced from PubChem (CID 51307640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).