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

C27H40N2O2 — CID 155536933

IUPAC1-cyclohexyl-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(C3CCCCC3)c1-2
InChIInChI=1S/C27H40N2O2/c1-6-7-8-12-15-26(2,3)19-16-22(30)24-23(17-19)31-27(4,5)21-18-28-29(25(21)24)20-13-10-9-11-14-20/h16-18,20,30H,6-15H2,1-5H3
InChIKeyHHBYOKBHKXOQMK-UHFFFAOYSA-N
MW424.63 g/mol
LogP7.64
Rot. Bonds7

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

1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol (PubChem CID 155536933) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol.

Molecular Properties

Compound Name1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol
PubChem CID155536933
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name1-cyclohexyl-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(C3CCCCC3)c1-2
InChIInChI=1S/C27H40N2O2/c1-6-7-8-12-15-26(2,3)19-16-22(30)24-23(17-19)31-27(4,5)21-18-28-29(25(21)24)20-13-10-9-11-14-20/h16-18,20,30H,6-15H2,1-5H3
InChIKeyHHBYOKBHKXOQMK-UHFFFAOYSA-N
XLogP7.64
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
The IUPAC name of 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol (CID 155536933) is 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol.
What is the SMILES notation for 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
The canonical SMILES for 1-cyclohexyl-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(C3CCCCC3)c1-2.
What is the InChIKey of 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
The InChIKey is HHBYOKBHKXOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-6-7-8-12-15-26(2,3)19-16-22(30)24-23(17-19)31-27(4,5)21-18-28-29(25(21)24)20-13-10-9-11-14-20/h16-18,20,30H,6-15H2,1-5H3.
What are the key properties of 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol?
1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol has a molecular weight of 424.63 g/mol, XLogP of 7.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,4-dimethyl-7-(2-methyloctan-2-yl)chromeno[3,4-d]pyrazol-9-ol is sourced from PubChem (CID 155536933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).