1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate

C21H24N2O3 — CID 67946480

IUPAC1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)C1NNC=C1CO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O3/c24-20(21-7-12-3-13(8-21)5-14(4-12)9-21)26-16-1-2-18-17(6-16)19-15(11-25-18)10-22-23-19/h1-2,6,10,12-14,19,22-23H,3-5,7-9,11H2
InChIKeyWUIFLBWPNUUMPO-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.23
Rot. Bonds2

About 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate

1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate (PubChem CID 67946480) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate.

Molecular Properties

Compound Name1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate
PubChem CID67946480
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate
SMILESO=C(Oc1ccc2c(c1)C1NNC=C1CO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H24N2O3/c24-20(21-7-12-3-13(8-21)5-14(4-12)9-21)26-16-1-2-18-17(6-16)19-15(11-25-18)10-22-23-19/h1-2,6,10,12-14,19,22-23H,3-5,7-9,11H2
InChIKeyWUIFLBWPNUUMPO-UHFFFAOYSA-N
XLogP3.23
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate?
The IUPAC name of 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate (CID 67946480) is 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate.
What is the SMILES notation for 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate?
The canonical SMILES for 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate is O=C(Oc1ccc2c(c1)C1NNC=C1CO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate?
The InChIKey is WUIFLBWPNUUMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c24-20(21-7-12-3-13(8-21)5-14(4-12)9-21)26-16-1-2-18-17(6-16)19-15(11-25-18)10-22-23-19/h1-2,6,10,12-14,19,22-23H,3-5,7-9,11H2.
What are the key properties of 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate?
1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,9b-tetrahydrochromeno[4,3-c]pyrazol-8-yl adamantane-1-carboxylate is sourced from PubChem (CID 67946480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).