4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide

C25H31N3O3 — CID 8701720

IUPAC4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCc1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H31N3O3/c1-18-23(24(30)28(27(18)5)20-10-7-6-8-11-20)26-22(29)12-9-17-31-21-15-13-19(14-16-21)25(2,3)4/h6-8,10-11,13-16H,9,12,17H2,1-5H3,(H,26,29)
InChIKeyRZFGXGVZKRADFX-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.58
Rot. Bonds7

About 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide

4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (PubChem CID 8701720) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
PubChem CID8701720
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
SMILESCc1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H31N3O3/c1-18-23(24(30)28(27(18)5)20-10-7-6-8-11-20)26-22(29)12-9-17-31-21-15-13-19(14-16-21)25(2,3)4/h6-8,10-11,13-16H,9,12,17H2,1-5H3,(H,26,29)
InChIKeyRZFGXGVZKRADFX-UHFFFAOYSA-N
XLogP4.58
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.58
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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)dodecanamide
CID 4117225
4-(2,4-dichlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 2257918
2-[3-(4-chlorophenoxy)propylsulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 24574607
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,3-dimethylbutanamide
CID 8701756
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-propanoylphenoxy)acetamide
CID 2709616
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-(5-phenyl-1,3-oxazol-2-yl)butanamide
CID 38884928
4-(4-tert-butylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 7790411
3-(4-chlorophenyl)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 16574621
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(2-formylphenoxy)acetamide
CID 7763073
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(3-phenylpropylsulfanyl)propanamide
CID 46575255
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 1412018
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The IUPAC name of 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide (CID 8701720) is 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The canonical SMILES for 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is Cc1c(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
The InChIKey is RZFGXGVZKRADFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-23(24(30)28(27(18)5)20-10-7-6-8-11-20)26-22(29)12-9-17-31-21-15-13-19(14-16-21)25(2,3)4/h6-8,10-11,13-16H,9,12,17H2,1-5H3,(H,26,29).
What are the key properties of 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide?
4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide has a molecular weight of 421.54 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide is sourced from PubChem (CID 8701720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).