[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C30H31N3O6S — CID 98364083

IUPAC[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N3O6S/c1-21-10-16-25(17-11-21)40(36,37)32-18-6-9-27(32)30(35)39-20-29(34)33-28(23-12-14-24(38-2)15-13-23)19-26(31-33)22-7-4-3-5-8-22/h3-5,7-8,10-17,27-28H,6,9,18-20H2,1-2H3/t27-,28-/m0/s1
InChIKeySUJJVBMAFCPBAU-NSOVKSMOSA-N
MW561.66 g/mol
LogP4.08
Rot. Bonds8

About [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 98364083) has the molecular formula C30H31N3O6S and a molecular weight of 561.66 g/mol. Its IUPAC name is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID98364083
Molecular FormulaC30H31N3O6S
Molecular Weight561.66 g/mol
Exact Mass561.19
IUPAC Name[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H31N3O6S/c1-21-10-16-25(17-11-21)40(36,37)32-18-6-9-27(32)30(35)39-20-29(34)33-28(23-12-14-24(38-2)15-13-23)19-26(31-33)22-7-4-3-5-8-22/h3-5,7-8,10-17,27-28H,6,9,18-20H2,1-2H3/t27-,28-/m0/s1
InChIKeySUJJVBMAFCPBAU-NSOVKSMOSA-N
XLogP4.08
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 98364084
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
cyclopentyl-[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-dimethylazanium
CID 8875501
1-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 2964804
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 4104731
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 42963097

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 98364083) is [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is COc1ccc([C@@H]2CC(c3ccccc3)=NN2C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is SUJJVBMAFCPBAU-NSOVKSMOSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-21-10-16-25(17-11-21)40(36,37)32-18-6-9-27(32)30(35)39-20-29(34)33-28(23-12-14-24(38-2)15-13-23)19-26(31-33)22-7-4-3-5-8-22/h3-5,7-8,10-17,27-28H,6,9,18-20H2,1-2H3/t27-,28-/m0/s1.
What are the key properties of [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 98364083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).