ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate

C24H28N2O3 — CID 71567630

IUPACethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(C)(C)CCOCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-4-29-23(27)21-17-25-26(20-13-9-6-10-14-20)22(21)24(2,3)15-16-28-18-19-11-7-5-8-12-19/h5-14,17H,4,15-16,18H2,1-3H3
InChIKeyQBIWIQJLACRGPO-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.93
Rot. Bonds9

About ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate

ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate (PubChem CID 71567630) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
PubChem CID71567630
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Nameethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(C)(C)CCOCc1ccccc1
InChIInChI=1S/C24H28N2O3/c1-4-29-23(27)21-17-25-26(20-13-9-6-10-14-20)22(21)24(2,3)15-16-28-18-19-11-7-5-8-12-19/h5-14,17H,4,15-16,18H2,1-3H3
InChIKeyQBIWIQJLACRGPO-UHFFFAOYSA-N
XLogP4.93
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-pyridin-2-ylpyrazole-4-carboxylate
CID 71567764
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-phenylpyrazole-4-carboxylate
CID 71568268
ethyl 5-isothiocyanato-1-phenylpyrazole-4-carboxylate
CID 44818413
ethyl 1-[4-[[2-[(2-phenylacetyl)amino]acetyl]amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074479
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 2-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]benzoate
CID 38074348
ethyl 5-[(3-chloro-2,2-dimethylpropanoyl)amino]-1-phenylpyrazole-4-carboxylate
CID 108761383
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 71568556
ethyl 5-(3-oxopropyl)-1-phenylpyrazole-4-carboxylate
CID 71567359
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)pyrazole-4-carboxylate
CID 70030924
ethyl 4-methyl-1-phenylpyrazole-5-carboxylate;4-methyl-1-phenylpyrazole-5-carboxylic acid
CID 161129346

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate (CID 71567630) is ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1C(C)(C)CCOCc1ccccc1.
What is the InChIKey of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is QBIWIQJLACRGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-4-29-23(27)21-17-25-26(20-13-9-6-10-14-20)22(21)24(2,3)15-16-28-18-19-11-7-5-8-12-19/h5-14,17H,4,15-16,18H2,1-3H3.
What are the key properties of ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate?
ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methyl-4-phenylmethoxybutan-2-yl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 71567630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).