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

C21H30N2O2 — CID 135936176

IUPAC4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C21H30N2O2/c1-6-7-8-9-10-20(2,3)14-11-16(24)18-17(12-14)25-21(4,5)15-13-22-23-19(15)18/h11-13,24H,6-10H2,1-5H3,(H,22,23)
InChIKeyZSOCOMKAVZVRKU-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.66
Rot. Bonds6

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

4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol (PubChem CID 135936176) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol.

Molecular Properties

Compound Name4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol
PubChem CID135936176
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn[nH]c1-2
InChIInChI=1S/C21H30N2O2/c1-6-7-8-9-10-20(2,3)14-11-16(24)18-17(12-14)25-21(4,5)15-13-22-23-19(15)18/h11-13,24H,6-10H2,1-5H3,(H,22,23)
InChIKeyZSOCOMKAVZVRKU-UHFFFAOYSA-N
XLogP5.66
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol?
The IUPAC name of 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol (CID 135936176) is 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol.
What is the SMILES notation for 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol?
The canonical SMILES for 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn[nH]c1-2.
What is the InChIKey of 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol?
The InChIKey is ZSOCOMKAVZVRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-6-7-8-9-10-20(2,3)14-11-16(24)18-17(12-14)25-21(4,5)15-13-22-23-19(15)18/h11-13,24H,6-10H2,1-5H3,(H,22,23).
What are the key properties of 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol?
4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol has a molecular weight of 342.48 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-7-(2-methyloctan-2-yl)-1H-chromeno[3,4-d]pyrazol-9-ol is sourced from PubChem (CID 135936176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).