4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one

C48H63N9O6 — CID 160886684

IUPAC4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one
SMILESCC1C(=O)NN(c2ccccc2)C1(C)C.CC1C(=O)NN(c2ccccc2)C1C.CCC1C(C)C(=O)NN1c1ccccc1.CN(C)C(=O)OCC1CN(c2ccccc2)NC1=O
InChIInChI=1S/C13H17N3O3.2C12H16N2O.C11H14N2O/c1-15(2)13(18)19-9-10-8-16(14-12(10)17)11-6-4-3-5-7-11;1-9-11(15)13-14(12(9,2)3)10-7-5-4-6-8-10;1-3-11-9(2)12(15)13-14(11)10-7-5-4-6-8-10;1-8-9(2)13(12-11(8)14)10-6-4-3-5-7-10/h3-7,10H,8-9H2,1-2H3,(H,14,17);4-9H,1-3H3,(H,13,15);4-9,11H,3H2,1-2H3,(H,13,15);3-9H,1-2H3,(H,12,14)
InChIKeySNSPEJUNBJJKFG-UHFFFAOYSA-N
MW862.09 g/mol
LogP6.32
Rot. Bonds7

About 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one

4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one (PubChem CID 160886684) has the molecular formula C48H63N9O6 and a molecular weight of 862.09 g/mol. Its IUPAC name is 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one
PubChem CID160886684
Molecular FormulaC48H63N9O6
Molecular Weight862.09 g/mol
Exact Mass861.49
IUPAC Name4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one
SMILESCC1C(=O)NN(c2ccccc2)C1(C)C.CC1C(=O)NN(c2ccccc2)C1C.CCC1C(C)C(=O)NN1c1ccccc1.CN(C)C(=O)OCC1CN(c2ccccc2)NC1=O
InChIInChI=1S/C13H17N3O3.2C12H16N2O.C11H14N2O/c1-15(2)13(18)19-9-10-8-16(14-12(10)17)11-6-4-3-5-7-11;1-9-11(15)13-14(12(9,2)3)10-7-5-4-6-8-10;1-3-11-9(2)12(15)13-14(11)10-7-5-4-6-8-10;1-8-9(2)13(12-11(8)14)10-6-4-3-5-7-10/h3-7,10H,8-9H2,1-2H3,(H,14,17);4-9H,1-3H3,(H,13,15);4-9,11H,3H2,1-2H3,(H,13,15);3-9H,1-2H3,(H,12,14)
InChIKeySNSPEJUNBJJKFG-UHFFFAOYSA-N
XLogP6.32
TPSA158.90 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.09
LogP ≤ 56.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one with MolForge

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Launch Full Analysis

Related Compounds

methane;4-(methoxymethyl)-1-phenylpyrazolidin-3-one
CID 159587587
4-[(E)-pent-2-enyl]-1-phenylpyrazolidin-3-one
CID 23393107
4-[2-(dimethylamino)ethyl]-1-phenylpyrazolidin-3-one
CID 14840376
4,5-dimethyl-1-phenylpyrazolidin-3-one;methane;1-(3-methoxyphenyl)-4-methylpyrazolidin-3-one;1-(4-methoxyphenyl)-4-methylpyrazolidin-3-one;4-pent-2-enyl-1-phenylpyrazolidin-3-one;1-phenyl-4-(6,10,14-trimethylpentadecan-2-yl)pyrazolidin-3-one
CID 159491380
4-(2-hydroxyethyl)-1-phenylpyrazolidin-3-one
CID 14840375
4-methyl-1-phenylpyrazolidin-3-one
CID 158996523
(4R)-4-methyl-1-phenylpyrazolidin-3-one
CID 685628
benzene-1,4-diol;4-methyl-1-phenylpyrazolidin-3-one
CID 163578199
1-(3-chlorophenyl)-4-methylpyrazolidin-3-one;4-methyl-1-(3-methylphenyl)pyrazolidin-3-one;4-methyl-1-phenyl-5-tetradecylpyrazolidin-3-one
CID 90997341
1-phenyl-4-(thiophen-2-ylmethyl)pyrazolidin-3-one
CID 14840379
4-(2-hydroxypropan-2-yl)-1-phenylpyrazolidin-3-one
CID 14840377
4-methoxy-5-methyl-1-phenyl-1,2,4-triazinan-3-one
CID 10560937

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one?
The IUPAC name of 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one (CID 160886684) is 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one.
What is the SMILES notation for 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one?
The canonical SMILES for 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one is CC1C(=O)NN(c2ccccc2)C1(C)C.CC1C(=O)NN(c2ccccc2)C1C.CCC1C(C)C(=O)NN1c1ccccc1.CN(C)C(=O)OCC1CN(c2ccccc2)NC1=O.
What is the InChIKey of 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one?
The InChIKey is SNSPEJUNBJJKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.2C12H16N2O.C11H14N2O/c1-15(2)13(18)19-9-10-8-16(14-12(10)17)11-6-4-3-5-7-11;1-9-11(15)13-14(12(9,2)3)10-7-5-4-6-8-10;1-3-11-9(2)12(15)13-14(11)10-7-5-4-6-8-10;1-8-9(2)13(12-11(8)14)10-6-4-3-5-7-10/h3-7,10H,8-9H2,1-2H3,(H,14,17);4-9H,1-3H3,(H,13,15);4-9,11H,3H2,1-2H3,(H,13,15);3-9H,1-2H3,(H,12,14).
What are the key properties of 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one?
4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one has a molecular weight of 862.09 g/mol, XLogP of 6.32, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1-phenylpyrazolidin-3-one;5-ethyl-4-methyl-1-phenylpyrazolidin-3-one;(3-oxo-1-phenylpyrazolidin-4-yl)methyl N,N-dimethylcarbamate;4,5,5-trimethyl-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 160886684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).