2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one

C21H27N5O3S — CID 17479041

IUPAC2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C21H27N5O3S/c1-14-18-7-5-6-8-19(18)21(27)25(22-14)13-24(4)11-20-15(2)23-26(16(20)3)17-9-10-30(28,29)12-17/h5-8,17H,9-13H2,1-4H3
InChIKeyDHZVJRIRGZMJBZ-UHFFFAOYSA-N
MW429.55 g/mol
LogP1.97
Rot. Bonds5

About 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one

2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one (PubChem CID 17479041) has the molecular formula C21H27N5O3S and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
PubChem CID17479041
Molecular FormulaC21H27N5O3S
Molecular Weight429.55 g/mol
Exact Mass429.18
IUPAC Name2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C21H27N5O3S/c1-14-18-7-5-6-8-19(18)21(27)25(22-14)13-24(4)11-20-15(2)23-26(16(20)3)17-9-10-30(28,29)12-17/h5-8,17H,9-13H2,1-4H3
InChIKeyDHZVJRIRGZMJBZ-UHFFFAOYSA-N
XLogP1.97
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-1-(2-methoxyphenyl)-N-methylmethanamine
CID 8995163
2-[[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]methyl]-4-methylphthalazin-1-one
CID 56810802
2-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]-1-(1H-indol-3-yl)ethanone
CID 40855336
1-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-3-methylimidazole-2-thione
CID 9319606
3-[[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-1,3-diazinane-2,4-dione
CID 9319701
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-1-(4-methylsulfanylphenyl)methanamine
CID 8995207
N-[[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 8995033
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 24505401
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3,3-diphenylpropanamide
CID 17488246
N-[[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methyl]-2-fluoro-N-methylbenzamide
CID 7671617
N-[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl]-N,6-dimethylpyridine-2-carboxamide
CID 43074837

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one (CID 17479041) is 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CN(C)Cn1nc(C)c2ccccc2c1=O.
What is the InChIKey of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one?
The InChIKey is DHZVJRIRGZMJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-14-18-7-5-6-8-19(18)21(27)25(22-14)13-24(4)11-20-15(2)23-26(16(20)3)17-9-10-30(28,29)12-17/h5-8,17H,9-13H2,1-4H3.
What are the key properties of 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one?
2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one has a molecular weight of 429.55 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]methyl-methylamino]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 17479041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).