(4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one

C19H22N2O2 — CID 7371911

IUPAC(4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
SMILESC#CC[C@@H]1C(=O)N([C@@H]2CCOC(C)(C)C2)N=C1c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-4-8-16-17(14-9-6-5-7-10-14)20-21(18(16)22)15-11-12-23-19(2,3)13-15/h1,5-7,9-10,15-16H,8,11-13H2,2-3H3/t15-,16+/m1/s1
InChIKeyGWJGDWLEGMQVMT-CVEARBPZSA-N
MW310.40 g/mol
LogP2.83
Rot. Bonds3

About (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one

(4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one (PubChem CID 7371911) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
PubChem CID7371911
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
SMILESC#CC[C@@H]1C(=O)N([C@@H]2CCOC(C)(C)C2)N=C1c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-4-8-16-17(14-9-6-5-7-10-14)20-21(18(16)22)15-11-12-23-19(2,3)13-15/h1,5-7,9-10,15-16H,8,11-13H2,2-3H3/t15-,16+/m1/s1
InChIKeyGWJGDWLEGMQVMT-CVEARBPZSA-N
XLogP2.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
The IUPAC name of (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one (CID 7371911) is (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one.
What is the SMILES notation for (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
The canonical SMILES for (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one is C#CC[C@@H]1C(=O)N([C@@H]2CCOC(C)(C)C2)N=C1c1ccccc1.
What is the InChIKey of (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
The InChIKey is GWJGDWLEGMQVMT-CVEARBPZSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-4-8-16-17(14-9-6-5-7-10-14)20-21(18(16)22)15-11-12-23-19(2,3)13-15/h1,5-7,9-10,15-16H,8,11-13H2,2-3H3/t15-,16+/m1/s1.
What are the key properties of (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one?
(4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one has a molecular weight of 310.40 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4R)-2,2-dimethyloxan-4-yl]-5-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one is sourced from PubChem (CID 7371911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).