2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

C15H20N2O — CID 155512492

IUPAC2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESC[C@@H]1C=NN(C(=O)C(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C15H20N2O/c1-11-10-16-17(14(18)15(2,3)4)13(11)12-8-6-5-7-9-12/h5-11,13H,1-4H3/t11-,13+/m1/s1
InChIKeyNXCGYSQJUCIHFN-YPMHNXCESA-N
MW244.34 g/mol
LogP3.24
Rot. Bonds1

About 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 155512492) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID155512492
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESC[C@@H]1C=NN(C(=O)C(C)(C)C)[C@@H]1c1ccccc1
InChIInChI=1S/C15H20N2O/c1-11-10-16-17(14(18)15(2,3)4)13(11)12-8-6-5-7-9-12/h5-11,13H,1-4H3/t11-,13+/m1/s1
InChIKeyNXCGYSQJUCIHFN-YPMHNXCESA-N
XLogP3.24
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 155512492) is 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is C[C@@H]1C=NN(C(=O)C(C)(C)C)[C@@H]1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is NXCGYSQJUCIHFN-YPMHNXCESA-N. The full InChI is InChI=1S/C15H20N2O/c1-11-10-16-17(14(18)15(2,3)4)13(11)12-8-6-5-7-9-12/h5-11,13H,1-4H3/t11-,13+/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?
2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 244.34 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S,4S)-4-methyl-3-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 155512492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).