ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

C21H22N2O3 — CID 4160170

IUPACethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C21H22N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)18(22-23-19)20(24)16-11-7-14(3)8-12-16/h5-12,17,19,23H,4H2,1-3H3
InChIKeyAUNICRJIKGUMOG-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.16
Rot. Bonds5

About ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate

ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 4160170) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID4160170
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Nameethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)C1NN=C(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1
InChIInChI=1S/C21H22N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)18(22-23-19)20(24)16-11-7-14(3)8-12-16/h5-12,17,19,23H,4H2,1-3H3
InChIKeyAUNICRJIKGUMOG-UHFFFAOYSA-N
XLogP3.16
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 4160170) is ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)C1NN=C(C(=O)c2ccc(C)cc2)C1c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is AUNICRJIKGUMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-26-21(25)19-17(15-9-5-13(2)6-10-15)18(22-23-19)20(24)16-11-7-14(3)8-12-16/h5-12,17,19,23H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 4160170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).