5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole

C36H38N2O4 — CID 11103712

IUPAC5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole
SMILESCc1cc([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)n[nH]1
InChIInChI=1S/C36H38N2O4/c1-28-22-33(38-37-28)35(41-25-31-18-10-4-11-19-31)36(42-26-32-20-12-5-13-21-32)34(40-24-30-16-8-3-9-17-30)27-39-23-29-14-6-2-7-15-29/h2-22,34-36H,23-27H2,1H3,(H,37,38)/t34-,35-,36-/m1/s1
InChIKeyQZFMWRJHPWNBPM-KUFDTJSHSA-N
MW562.71 g/mol
LogP7.36
Rot. Bonds16

About 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole

5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole (PubChem CID 11103712) has the molecular formula C36H38N2O4 and a molecular weight of 562.71 g/mol. Its IUPAC name is 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole.

Molecular Properties

Compound Name5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole
PubChem CID11103712
Molecular FormulaC36H38N2O4
Molecular Weight562.71 g/mol
Exact Mass562.28
IUPAC Name5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole
SMILESCc1cc([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)n[nH]1
InChIInChI=1S/C36H38N2O4/c1-28-22-33(38-37-28)35(41-25-31-18-10-4-11-19-31)36(42-26-32-20-12-5-13-21-32)34(40-24-30-16-8-3-9-17-30)27-39-23-29-14-6-2-7-15-29/h2-22,34-36H,23-27H2,1H3,(H,37,38)/t34-,35-,36-/m1/s1
InChIKeyQZFMWRJHPWNBPM-KUFDTJSHSA-N
XLogP7.36
TPSA65.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R,3R)-1-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2,3,4-tris(phenylmethoxy)butoxy]methylbenzene
CID 99647470
(2R,3R,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexan-1-ol
CID 122226978
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
[(1R,2S)-2-phenylmethoxy-1-[(1S,2R)-1,2,3-tris(phenylmethoxy)propyl]but-3-enoxy]methylbenzene
CID 101489173
[(2S,3R,4S)-1,3,4,5-tetrakis(phenylmethoxy)pentan-2-yl] formate
CID 177394840
[(2S,3R,4S)-5-methylsulfonyloxy-2,3,4,6-tetrakis(phenylmethoxy)hexyl] methanesulfonate
CID 134830745
2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 14131714
(2R,3S,4R,5R)-2,3,4,5,6-pentakis(phenylmethoxy)hexanal
CID 11814226
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
(2S,3R,4R,5S,6S,7S,8R,9S,10R,11R)-2,3,4,6,7,8,9,10,11,12-decakis(phenylmethoxy)dodecane-1,5-diol
CID 10653976
dimethyl 4-[(1S,2S,3R,4R)-1,2,3,4,5-pentakis(phenylmethoxy)pentyl]-5-phenylpyridazine-3,6-dicarboxylate
CID 135079954
[(2R,3R,4S)-1,3,4-tris(phenylmethoxy)hex-5-en-2-yl] methanesulfonate
CID 102509147

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole?
The IUPAC name of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole (CID 11103712) is 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole.
What is the SMILES notation for 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole?
The canonical SMILES for 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole is Cc1cc([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)OCc2ccccc2)n[nH]1.
What is the InChIKey of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole?
The InChIKey is QZFMWRJHPWNBPM-KUFDTJSHSA-N. The full InChI is InChI=1S/C36H38N2O4/c1-28-22-33(38-37-28)35(41-25-31-18-10-4-11-19-31)36(42-26-32-20-12-5-13-21-32)34(40-24-30-16-8-3-9-17-30)27-39-23-29-14-6-2-7-15-29/h2-22,34-36H,23-27H2,1H3,(H,37,38)/t34-,35-,36-/m1/s1.
What are the key properties of 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole?
5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole has a molecular weight of 562.71 g/mol, XLogP of 7.36, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(1R,2S,3R)-1,2,3,4-tetrakis(phenylmethoxy)butyl]-1H-pyrazole is sourced from PubChem (CID 11103712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).