3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol

C25H38N2O3 — CID 155526850

IUPAC3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol
SMILESCCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIInChI=1S/C25H38N2O3/c1-7-8-9-10-12-24(2,3)18-15-20(29-14-11-13-28)22-21(16-18)30-25(4,5)19-17-27(6)26-23(19)22/h15-17,28H,7-14H2,1-6H3
InChIKeyVPWVZUNDANMHMQ-UHFFFAOYSA-N
MW414.59 g/mol
LogP5.72
Rot. Bonds10

About 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol

3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol (PubChem CID 155526850) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol
PubChem CID155526850
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol
SMILESCCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIInChI=1S/C25H38N2O3/c1-7-8-9-10-12-24(2,3)18-15-20(29-14-11-13-28)22-21(16-18)30-25(4,5)19-17-27(6)26-23(19)22/h15-17,28H,7-14H2,1-6H3
InChIKeyVPWVZUNDANMHMQ-UHFFFAOYSA-N
XLogP5.72
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.72
H-Bond Donors ≤ 51
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 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol?
The IUPAC name of 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol (CID 155526850) is 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol?
The canonical SMILES for 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol is CCCCCCC(C)(C)c1cc(OCCCO)c2c(c1)OC(C)(C)c1cn(C)nc1-2.
What is the InChIKey of 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol?
The InChIKey is VPWVZUNDANMHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-7-8-9-10-12-24(2,3)18-15-20(29-14-11-13-28)22-21(16-18)30-25(4,5)19-17-27(6)26-23(19)22/h15-17,28H,7-14H2,1-6H3.
What are the key properties of 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol?
3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol has a molecular weight of 414.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4,4-trimethyl-7-(2-methyloctan-2-yl)chromeno[4,3-c]pyrazol-9-yl]oxypropan-1-ol is sourced from PubChem (CID 155526850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).