3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine

C15H25N3O2S — CID 107001776

IUPAC3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1c(C2CC2(C)C)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C15H25N3O2S/c1-9(2)12-13(11-7-15(11,3)4)17-18(14(12)16)10-5-6-21(19,20)8-10/h9-11H,5-8,16H2,1-4H3
InChIKeyCXMUHWKCDBQLFD-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.46
Rot. Bonds3

About 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine

3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine (PubChem CID 107001776) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine.

Molecular Properties

Compound Name3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine
PubChem CID107001776
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Name3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine
SMILESCC(C)c1c(C2CC2(C)C)nn(C2CCS(=O)(=O)C2)c1N
InChIInChI=1S/C15H25N3O2S/c1-9(2)12-13(11-7-15(11,3)4)17-18(14(12)16)10-5-6-21(19,20)8-10/h9-11H,5-8,16H2,1-4H3
InChIKeyCXMUHWKCDBQLFD-UHFFFAOYSA-N
XLogP2.46
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
1-(1,1-dioxothiolan-3-yl)-4-propan-2-yl-3-(1H-pyrazol-4-yl)pyrazol-5-amine
CID 136984252
3-(1-cyclopropylethyl)-1-(1,1-dioxothiolan-3-yl)-4-ethylpyrazol-5-amine
CID 83154715
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519673
2-(1,1-dioxothiolan-3-yl)-4-ethyl-5-(2-methylpropyl)pyrazol-3-amine
CID 43670933
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519686
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
3-N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-4-methylsulfonylpyrazole-3,5-diamine
CID 102825401
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 62728955
1-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62730792

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine?
The IUPAC name of 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine (CID 107001776) is 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine.
What is the SMILES notation for 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine?
The canonical SMILES for 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine is CC(C)c1c(C2CC2(C)C)nn(C2CCS(=O)(=O)C2)c1N.
What is the InChIKey of 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine?
The InChIKey is CXMUHWKCDBQLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-9(2)12-13(11-7-15(11,3)4)17-18(14(12)16)10-5-6-21(19,20)8-10/h9-11H,5-8,16H2,1-4H3.
What are the key properties of 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine?
3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine has a molecular weight of 311.45 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylcyclopropyl)-1-(1,1-dioxothiolan-3-yl)-4-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 107001776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).