4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole

C49H52F2N2O6 — CID 58836586

IUPAC4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
SMILESCc1ccc(Cc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(F)c1F
InChIInChI=1S/C49H52F2N2O6/c1-33(2)53-35(4)41(27-40-26-25-34(3)43(50)44(40)51)48(52-53)59-49-47(57-31-39-23-15-8-16-24-39)46(56-30-38-21-13-7-14-22-38)45(55-29-37-19-11-6-12-20-37)42(58-49)32-54-28-36-17-9-5-10-18-36/h5-26,33,42,45-47,49H,27-32H2,1-4H3/t42-,45-,46+,47-,49+/m1/s1
InChIKeyWOIPUMJBKKLIHT-PEJBUCDQSA-N
MW802.96 g/mol
LogP10.03
Rot. Bonds18

About 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole

4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole (PubChem CID 58836586) has the molecular formula C49H52F2N2O6 and a molecular weight of 802.96 g/mol. Its IUPAC name is 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole.

Molecular Properties

Compound Name4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
PubChem CID58836586
Molecular FormulaC49H52F2N2O6
Molecular Weight802.96 g/mol
Exact Mass802.38
IUPAC Name4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
SMILESCc1ccc(Cc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(F)c1F
InChIInChI=1S/C49H52F2N2O6/c1-33(2)53-35(4)41(27-40-26-25-34(3)43(50)44(40)51)48(52-53)59-49-47(57-31-39-23-15-8-16-24-39)46(56-30-38-21-13-7-14-22-38)45(55-29-37-19-11-6-12-20-37)42(58-49)32-54-28-36-17-9-5-10-18-36/h5-26,33,42,45-47,49H,27-32H2,1-4H3/t42-,45-,46+,47-,49+/m1/s1
InChIKeyWOIPUMJBKKLIHT-PEJBUCDQSA-N
XLogP10.03
TPSA73.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.96
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole with MolForge

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Related Compounds

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole
CID 143401118
(3R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxane
CID 146165602
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
(2R,3R,4S,5R,6R)-2-[4-[(2-chloro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-yl]oxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 87572240
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-propan-2-yloxyoxolane
CID 14702693
2-(2-fluoro-3-methylphenyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 23080574
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
3-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropanal
CID 171563753
(3S,4S,5R,6R)-2-methylsulfanyloxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 91873062
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
The IUPAC name of 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole (CID 58836586) is 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole.
What is the SMILES notation for 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
The canonical SMILES for 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole is Cc1ccc(Cc2c(O[C@@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)nn(C(C)C)c2C)c(F)c1F.
What is the InChIKey of 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
The InChIKey is WOIPUMJBKKLIHT-PEJBUCDQSA-N. The full InChI is InChI=1S/C49H52F2N2O6/c1-33(2)53-35(4)41(27-40-26-25-34(3)43(50)44(40)51)48(52-53)59-49-47(57-31-39-23-15-8-16-24-39)46(56-30-38-21-13-7-14-22-38)45(55-29-37-19-11-6-12-20-37)42(58-49)32-54-28-36-17-9-5-10-18-36/h5-26,33,42,45-47,49H,27-32H2,1-4H3/t42-,45-,46+,47-,49+/m1/s1.
What are the key properties of 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole?
4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole has a molecular weight of 802.96 g/mol, XLogP of 10.03, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-propan-2-yl-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypyrazole is sourced from PubChem (CID 58836586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).