5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

C12H22N4O2S — CID 66028931

IUPAC5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCC2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H22N4O2S/c1-8(2)16-12(11(13)9(3)15-16)14-6-10-4-5-19(17,18)7-10/h8,10,14H,4-7,13H2,1-3H3
InChIKeyHMYDSAOYYVZFDE-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.20
Rot. Bonds4

About 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine

5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (PubChem CID 66028931) has the molecular formula C12H22N4O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
PubChem CID66028931
Molecular FormulaC12H22N4O2S
Molecular Weight286.40 g/mol
Exact Mass286.15
IUPAC Name5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCC2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C12H22N4O2S/c1-8(2)16-12(11(13)9(3)15-16)14-6-10-4-5-19(17,18)7-10/h8,10,14H,4-7,13H2,1-3H3
InChIKeyHMYDSAOYYVZFDE-UHFFFAOYSA-N
XLogP1.20
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine with MolForge

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Related Compounds

3-methyl-1-propan-2-yl-5-N-(thiolan-2-ylmethyl)pyrazole-4,5-diamine
CID 80584905
5-[(1,1-dioxothiolan-3-yl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63758439
1-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]propan-2-ol
CID 66029672
4-[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]-N-cyclopropylbutanamide
CID 79394730
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2,5-dimethylpyrimidine-4,6-diamine
CID 80822733
5-N-(1,1-dioxothiolan-3-yl)-1-ethyl-3-methylpyrazole-4,5-diamine
CID 66011811
5-N-tert-butyl-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66028498
3-methyl-5-N-(2-methyl-3-methylsulfanylpropyl)-1-propan-2-ylpyrazole-4,5-diamine
CID 66023712
5-N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine
CID 66029264
N-[(1,1-dioxothiolan-3-yl)methyl]-2,6-dimethylpyridin-4-amine
CID 114272163
4-N-[(1,1-dioxothiolan-3-yl)methyl]-5-methylpyrimidine-2,4-diamine
CID 80822562
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447

Frequently Asked Questions

What is the IUPAC name of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine (CID 66028931) is 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCC2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
The InChIKey is HMYDSAOYYVZFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S/c1-8(2)16-12(11(13)9(3)15-16)14-6-10-4-5-19(17,18)7-10/h8,10,14H,4-7,13H2,1-3H3.
What are the key properties of 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine?
5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine has a molecular weight of 286.40 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methyl-1-propan-2-ylpyrazole-4,5-diamine is sourced from PubChem (CID 66028931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).