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

C20H20N2O3 — CID 685550

IUPACethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1NN=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16,18,22H,3H2,1-2H3/t16-,18+/m0/s1
InChIKeyIUQSKLLRSVWHJM-FUHWJXTLSA-N
MW336.39 g/mol
LogP2.85
Rot. Bonds5

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

ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (PubChem CID 685550) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
PubChem CID685550
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Nameethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)[C@@H]1NN=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16,18,22H,3H2,1-2H3/t16-,18+/m0/s1
InChIKeyIUQSKLLRSVWHJM-FUHWJXTLSA-N
XLogP2.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109
ethyl 3-benzoyl-4-(3-bromophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229105
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl 4-(3-methylphenyl)-3-[(E)-C-phenylcarbonohydrazonoyl]-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 177489369
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349455
ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3321499
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate (CID 685550) is ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is CCOC(=O)[C@@H]1NN=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
The InChIKey is IUQSKLLRSVWHJM-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-3-25-20(24)18-16(14-11-9-13(2)10-12-14)17(21-22-18)19(23)15-7-5-4-6-8-15/h4-12,16,18,22H,3H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate?
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 685550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).