methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate

C23H25N3O3 — CID 33234625

IUPACmethyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C
InChIInChI=1S/C23H25N3O3/c1-16-11-12-19(17(2)14-16)22-20(23(28)24-13-7-10-21(27)29-3)15-26(25-22)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,24,28)
InChIKeyRXODJYBQXUFQCE-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.84
Rot. Bonds7

About methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate

methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate (PubChem CID 33234625) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
PubChem CID33234625
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C
InChIInChI=1S/C23H25N3O3/c1-16-11-12-19(17(2)14-16)22-20(23(28)24-13-7-10-21(27)29-3)15-26(25-22)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,24,28)
InChIKeyRXODJYBQXUFQCE-UHFFFAOYSA-N
XLogP3.84
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-1-phenylpyrazole-4-carboxamide
CID 29198559
N-[3-(butan-2-ylamino)-3-oxopropyl]-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 55948413
N-(2-amino-2-methylpropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide;hydrochloride
CID 119629823
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carboxamide
CID 60558022
methyl 4-[[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]amino]butanoate
CID 30590805
3-(2,4-dimethylphenyl)-N',1-diphenylpyrazole-4-carbohydrazide
CID 78774712
3-(2,4-dimethylphenyl)-N-(1-hydroxybutan-2-yl)-1-phenylpyrazole-4-carboxamide
CID 112772009
3-(2,4-dimethylphenyl)-1-phenyl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 55619283
3-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)-1-phenylpyrazole-4-carboxamide
CID 29202756
N-(3-hydroxypropyl)-3-(2-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78796345
3-(2,4-dimethylphenyl)-N'-(furan-2-carbonyl)-1-phenylpyrazole-4-carbohydrazide
CID 9366857
3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 55950805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate (CID 33234625) is methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1cn(-c2ccccc2)nc1-c1ccc(C)cc1C.
What is the InChIKey of methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate?
The InChIKey is RXODJYBQXUFQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-16-11-12-19(17(2)14-16)22-20(23(28)24-13-7-10-21(27)29-3)15-26(25-22)18-8-5-4-6-9-18/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,24,28).
What are the key properties of methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate?
methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate has a molecular weight of 391.47 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,4-dimethylphenyl)-1-phenylpyrazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 33234625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).