(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate

C18H20N2O4 — CID 97016585

IUPAC(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate
SMILESO=C(OCc1nn(-c2ccccc2)c2c1CCC2)[C@@H]1COCCO1
InChIInChI=1S/C18H20N2O4/c21-18(17-12-22-9-10-23-17)24-11-15-14-7-4-8-16(14)20(19-15)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2/t17-/m0/s1
InChIKeySTVJOOKJSBGWEM-KRWDZBQOSA-N
MW328.37 g/mol
LogP1.82
Rot. Bonds4

About (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate

(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate (PubChem CID 97016585) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate.

Molecular Properties

Compound Name(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate
PubChem CID97016585
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate
SMILESO=C(OCc1nn(-c2ccccc2)c2c1CCC2)[C@@H]1COCCO1
InChIInChI=1S/C18H20N2O4/c21-18(17-12-22-9-10-23-17)24-11-15-14-7-4-8-16(14)20(19-15)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2/t17-/m0/s1
InChIKeySTVJOOKJSBGWEM-KRWDZBQOSA-N
XLogP1.82
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate?
The IUPAC name of (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate (CID 97016585) is (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate.
What is the SMILES notation for (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate?
The canonical SMILES for (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate is O=C(OCc1nn(-c2ccccc2)c2c1CCC2)[C@@H]1COCCO1.
What is the InChIKey of (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate?
The InChIKey is STVJOOKJSBGWEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-18(17-12-22-9-10-23-17)24-11-15-14-7-4-8-16(14)20(19-15)13-5-2-1-3-6-13/h1-3,5-6,17H,4,7-12H2/t17-/m0/s1.
What are the key properties of (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate?
(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl (2S)-1,4-dioxane-2-carboxylate is sourced from PubChem (CID 97016585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).