ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

C21H22N2O5 — CID 4888030

IUPACethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O5/c1-4-28-21(25)19-17(13-5-9-15(26-2)10-6-13)18(22-23-19)20(24)14-7-11-16(27-3)12-8-14/h5-12,17-18,22H,4H2,1-3H3
InChIKeyLMTDILVPQOTSBP-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.56
Rot. Bonds7

About ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate

ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 4888030) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID4888030
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(=O)c2ccc(OC)cc2)C1c1ccc(OC)cc1
InChIInChI=1S/C21H22N2O5/c1-4-28-21(25)19-17(13-5-9-15(26-2)10-6-13)18(22-23-19)20(24)14-7-11-16(27-3)12-8-14/h5-12,17-18,22H,4H2,1-3H3
InChIKeyLMTDILVPQOTSBP-UHFFFAOYSA-N
XLogP2.56
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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 (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2928896
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
ethyl acetate;4-methoxybenzoic acid
CID 158342660

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 4888030) is ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(=O)c2ccc(OC)cc2)C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is LMTDILVPQOTSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-28-21(25)19-17(13-5-9-15(26-2)10-6-13)18(22-23-19)20(24)14-7-11-16(27-3)12-8-14/h5-12,17-18,22H,4H2,1-3H3.
What are the key properties of ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 4888030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).