[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate

C27H26N2O3 — CID 2505023

IUPAC[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-4-31-25-14-12-21(13-15-25)27(30)32-18-23-17-29(24-8-6-5-7-9-24)28-26(23)22-11-10-19(2)20(3)16-22/h5-17H,4,18H2,1-3H3
InChIKeyQEMZNNDODJBAGP-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.91
Rot. Bonds7

About [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate

[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate (PubChem CID 2505023) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
PubChem CID2505023
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H26N2O3/c1-4-31-25-14-12-21(13-15-25)27(30)32-18-23-17-29(24-8-6-5-7-9-24)28-26(23)22-11-10-19(2)20(3)16-22/h5-17H,4,18H2,1-3H3
InChIKeyQEMZNNDODJBAGP-UHFFFAOYSA-N
XLogP5.91
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-diphenylpyrazol-4-yl)methyl 4-tert-butylbenzoate
CID 2119337
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CID 7697736
(1,3-diphenylpyrazol-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7703542
2-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylsulfanyl]acetic acid
CID 34881763
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl (2R)-2-(3,3,3-trifluoropropanoylamino)propanoate
CID 51966733
(1,3-diphenylpyrazol-4-yl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 55392353
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl 4-(dimethylsulfamoyl)benzoate
CID 2093777
3-amino-N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119696316
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 41277650
3-(3,4-dimethylphenyl)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]-1-phenylpyrazole-4-carboxamide
CID 55869482
(1,3-diphenylpyrazol-4-yl)methyl 3-(dimethylsulfamoyl)benzoate
CID 2093367
N-[[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyridine-3-carboxamide
CID 32688509

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate?
The IUPAC name of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate (CID 2505023) is [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate.
What is the SMILES notation for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate?
The canonical SMILES for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate is CCOc1ccc(C(=O)OCc2cn(-c3ccccc3)nc2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate?
The InChIKey is QEMZNNDODJBAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-4-31-25-14-12-21(13-15-25)27(30)32-18-23-17-29(24-8-6-5-7-9-24)28-26(23)22-11-10-19(2)20(3)16-22/h5-17H,4,18H2,1-3H3.
What are the key properties of [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate?
[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate has a molecular weight of 426.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl 4-ethoxybenzoate is sourced from PubChem (CID 2505023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).