1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol

C23H34N2O3 — CID 155515622

IUPAC1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CCO)c1-2
InChIInChI=1S/C23H34N2O3/c1-6-7-8-9-10-22(2,3)16-13-18(27)20-19(14-16)28-23(4,5)17-15-24-25(11-12-26)21(17)20/h13-15,26-27H,6-12H2,1-5H3
InChIKeyIXXWMAWXWVVICT-UHFFFAOYSA-N
MW386.54 g/mol
LogP5.12
Rot. Bonds8

About 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol

1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol (PubChem CID 155515622) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol
PubChem CID155515622
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CCO)c1-2
InChIInChI=1S/C23H34N2O3/c1-6-7-8-9-10-22(2,3)16-13-18(27)20-19(14-16)28-23(4,5)17-15-24-25(11-12-26)21(17)20/h13-15,26-27H,6-12H2,1-5H3
InChIKeyIXXWMAWXWVVICT-UHFFFAOYSA-N
XLogP5.12
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
The IUPAC name of 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol (CID 155515622) is 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol.
What is the SMILES notation for 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
The canonical SMILES for 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cnn(CCO)c1-2.
What is the InChIKey of 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
The InChIKey is IXXWMAWXWVVICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-6-7-8-9-10-22(2,3)16-13-18(27)20-19(14-16)28-23(4,5)17-15-24-25(11-12-26)21(17)20/h13-15,26-27H,6-12H2,1-5H3.
What are the key properties of 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol has a molecular weight of 386.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol is sourced from PubChem (CID 155515622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).