2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol

C22H32N2O2 — CID 135936177

IUPAC2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIInChI=1S/C22H32N2O2/c1-7-8-9-10-11-21(2,3)15-12-17(25)19-18(13-15)26-22(4,5)16-14-24(6)23-20(16)19/h12-14,25H,7-11H2,1-6H3
InChIKeyJFBLWAPHLCLLPU-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.67
Rot. Bonds6

About 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol

2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol (PubChem CID 135936177) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol.

Molecular Properties

Compound Name2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol
PubChem CID135936177
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol
SMILESCCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIInChI=1S/C22H32N2O2/c1-7-8-9-10-11-21(2,3)15-12-17(25)19-18(13-15)26-22(4,5)16-14-24(6)23-20(16)19/h12-14,25H,7-11H2,1-6H3
InChIKeyJFBLWAPHLCLLPU-UHFFFAOYSA-N
XLogP5.67
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.67
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 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol?
The IUPAC name of 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol (CID 135936177) is 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol.
What is the SMILES notation for 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol?
The canonical SMILES for 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol is CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1cn(C)nc1-2.
What is the InChIKey of 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol?
The InChIKey is JFBLWAPHLCLLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-7-8-9-10-11-21(2,3)15-12-17(25)19-18(13-15)26-22(4,5)16-14-24(6)23-20(16)19/h12-14,25H,7-11H2,1-6H3.
What are the key properties of 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol?
2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol has a molecular weight of 356.51 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-ol is sourced from PubChem (CID 135936177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).