bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate

C37H46N4O13S2 — CID 141249354

IUPACbis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OC(C)COC(=O)OCC(C)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COC)c3C)cnn2C)c1C
InChIInChI=1S/C37H46N4O13S2/c1-21(53-35-27(15-38-40(35)5)33(42)25-11-13-31(55(9,45)46)29(19-49-7)23(25)3)17-51-37(44)52-18-22(2)54-36-28(16-39-41(36)6)34(43)26-12-14-32(56(10,47)48)30(20-50-8)24(26)4/h11-16,21-22H,17-20H2,1-10H3
InChIKeyRIIRHENHVYKGDH-UHFFFAOYSA-N
MW818.92 g/mol
LogP3.72
Rot. Bonds18

About bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate

bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate (PubChem CID 141249354) has the molecular formula C37H46N4O13S2 and a molecular weight of 818.92 g/mol. Its IUPAC name is bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate.

Molecular Properties

Compound Namebis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate
PubChem CID141249354
Molecular FormulaC37H46N4O13S2
Molecular Weight818.92 g/mol
Exact Mass818.25
IUPAC Namebis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate
SMILESCOCc1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OC(C)COC(=O)OCC(C)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COC)c3C)cnn2C)c1C
InChIInChI=1S/C37H46N4O13S2/c1-21(53-35-27(15-38-40(35)5)33(42)25-11-13-31(55(9,45)46)29(19-49-7)23(25)3)17-51-37(44)52-18-22(2)54-36-28(16-39-41(36)6)34(43)26-12-14-32(56(10,47)48)30(20-50-8)24(26)4/h11-16,21-22H,17-20H2,1-10H3
InChIKeyRIIRHENHVYKGDH-UHFFFAOYSA-N
XLogP3.72
TPSA210.51 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.92
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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Related Compounds

(5-butan-2-yloxy-1-methylpyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54209190
1-[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxyethyl methyl carbonate
CID 170783610
[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] methanesulfonate
CID 54157216
bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate
CID 87650718
[5-methoxy-1-(2-methylpropyl)pyrazol-4-yl]-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54352881
[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]-[1-(2-methylpropyl)-5-propan-2-yloxypyrazol-4-yl]methanone
CID 54070656
2-[1-methyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl]oxy-1-phenylethanone
CID 54363909
[5-(methoxymethoxy)-1-methylpyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54513101
[3,5-dimethyl-4-methylsulfonyl-2-(trifluoromethyl)phenyl]-(5-ethoxy-1-methylpyrazol-4-yl)methanone
CID 54398816
[1-butyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propane-2-sulfonate
CID 54185626
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-(2-methylpropyl)pyrazol-5-yl] ethanesulfonate
CID 54270701
[4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl] methanesulfonate
CID 54287774

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate?
The IUPAC name of bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate (CID 141249354) is bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate.
What is the SMILES notation for bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate?
The canonical SMILES for bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate is COCc1c(S(C)(=O)=O)ccc(C(=O)c2cnn(C)c2OC(C)COC(=O)OCC(C)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(COC)c3C)cnn2C)c1C.
What is the InChIKey of bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate?
The InChIKey is RIIRHENHVYKGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O13S2/c1-21(53-35-27(15-38-40(35)5)33(42)25-11-13-31(55(9,45)46)29(19-49-7)23(25)3)17-51-37(44)52-18-22(2)54-36-28(16-39-41(36)6)34(43)26-12-14-32(56(10,47)48)30(20-50-8)24(26)4/h11-16,21-22H,17-20H2,1-10H3.
What are the key properties of bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate?
bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate has a molecular weight of 818.92 g/mol, XLogP of 3.72, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[3-(methoxymethyl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl]oxypropyl] carbonate is sourced from PubChem (CID 141249354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).