(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione

C22H22N2O2 — CID 76967930

IUPAC(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione
SMILESCCCCC[C@@H]1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O
InChIInChI=1S/C22H22N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15,18H,2-3,5,13H2,1H3/t18-/m1/s1
InChIKeyKATBVKFXGKGUFE-GOSISDBHSA-N
MW346.43 g/mol
LogP4.38
Rot. Bonds5

About (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione

(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione (PubChem CID 76967930) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione.

Molecular Properties

Compound Name(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione
PubChem CID76967930
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione
SMILESCCCCC[C@@H]1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O
InChIInChI=1S/C22H22N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15,18H,2-3,5,13H2,1H3/t18-/m1/s1
InChIKeyKATBVKFXGKGUFE-GOSISDBHSA-N
XLogP4.38
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione?
The IUPAC name of (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione (CID 76967930) is (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione.
What is the SMILES notation for (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione?
The canonical SMILES for (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione is CCCCC[C@@H]1C(=O)N2C=C(c3ccccc3)c3ccccc3N2C1=O.
What is the InChIKey of (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione?
The InChIKey is KATBVKFXGKGUFE-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-3-5-13-18-21(25)23-15-19(16-10-6-4-7-11-16)17-12-8-9-14-20(17)24(23)22(18)26/h4,6-12,14-15,18H,2-3,5,13H2,1H3/t18-/m1/s1.
What are the key properties of (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione?
(2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione has a molecular weight of 346.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-pentyl-6-phenylpyrazolo[1,2-a]cinnoline-1,3-dione is sourced from PubChem (CID 76967930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).