4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole

C36H60N2O5 — CID 90291661

IUPAC4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole
SMILESCCCCOC[C@H]1O[C@@H](n2nc(C)c(Cc3ccc(CC)cc3)c2C)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H60N2O5/c1-8-13-21-39-26-32-33(40-22-14-9-2)34(41-23-15-10-3)35(42-24-16-11-4)36(43-32)38-28(7)31(27(6)37-38)25-30-19-17-29(12-5)18-20-30/h17-20,32-36H,8-16,21-26H2,1-7H3/t32-,33-,34+,35-,36-/m1/s1
InChIKeyXJRFNOZORJJEGO-SQGINLDNSA-N
MW600.89 g/mol
LogP7.92
Rot. Bonds21

About 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole

4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole (PubChem CID 90291661) has the molecular formula C36H60N2O5 and a molecular weight of 600.89 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole
PubChem CID90291661
Molecular FormulaC36H60N2O5
Molecular Weight600.89 g/mol
Exact Mass600.45
IUPAC Name4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole
SMILESCCCCOC[C@H]1O[C@@H](n2nc(C)c(Cc3ccc(CC)cc3)c2C)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C36H60N2O5/c1-8-13-21-39-26-32-33(40-22-14-9-2)34(41-23-15-10-3)35(42-24-16-11-4)36(43-32)38-28(7)31(27(6)37-38)25-30-19-17-29(12-5)18-20-30/h17-20,32-36H,8-16,21-26H2,1-7H3/t32-,33-,34+,35-,36-/m1/s1
InChIKeyXJRFNOZORJJEGO-SQGINLDNSA-N
XLogP7.92
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
CID 89468664
2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[6-[(4-methoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]oxane
CID 71110681
6-chloro-9-[(2R,3R,4R,5S,6R,7R)-4,5,6-tributoxy-7-(butoxymethyl)-3-methoxyoxepan-2-yl]purine
CID 89338624
3,4,5-tributoxy-2-(butoxymethyl)-6-ethylsulfanyloxane
CID 70658079
trimethyl-[2-[(2R,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane
CID 90251229
3-cyano-1-[3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]pyrrole-2-carboxylic acid
CID 70995491

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole (CID 90291661) is 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole is CCCCOC[C@H]1O[C@@H](n2nc(C)c(Cc3ccc(CC)cc3)c2C)[C@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole?
The InChIKey is XJRFNOZORJJEGO-SQGINLDNSA-N. The full InChI is InChI=1S/C36H60N2O5/c1-8-13-21-39-26-32-33(40-22-14-9-2)34(41-23-15-10-3)35(42-24-16-11-4)36(43-32)38-28(7)31(27(6)37-38)25-30-19-17-29(12-5)18-20-30/h17-20,32-36H,8-16,21-26H2,1-7H3/t32-,33-,34+,35-,36-/m1/s1.
What are the key properties of 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole?
4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole has a molecular weight of 600.89 g/mol, XLogP of 7.92, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-3,5-dimethyl-1-[(2R,3R,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazole is sourced from PubChem (CID 90291661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).