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

C20H20N2O4 — CID 1349455

IUPACethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyKZBULHORPYLMSU-SJORKVTESA-N
MW352.39 g/mol
LogP2.55
Rot. Bonds6

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

ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (PubChem CID 1349455) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
PubChem CID1349455
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Nameethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyKZBULHORPYLMSU-SJORKVTESA-N
XLogP2.55
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R,5R)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1349454
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030
ethyl (4R,5S)-5-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7316701
ethyl (4R,5S)-5-(4-methylbenzoyl)-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 1312135
ethyl (4S,5S)-5-(4-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 7431288
methyl 5-(4-chlorobenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 2928896
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl (4R,5R)-3-benzoyl-4-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 685550
ethyl 5-(4-methylbenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3321499
ethyl (4R,5S)-3-benzoyl-4-(4-chlorophenyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 1037431
ethyl 5-(3-bromobenzoyl)-4-thiophen-2-yl-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3990352
ethyl 3-(3-bromobenzoyl)-4-phenyl-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 139229109

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate (CID 1349455) is ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
The InChIKey is KZBULHORPYLMSU-SJORKVTESA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-26-20(24)18-16(13-9-11-15(25-2)12-10-13)17(21-22-18)19(23)14-7-5-4-6-8-14/h4-12,16-17,21H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate?
ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-5-benzoyl-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 1349455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).