3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine

C15H19N3O2S — CID 93296243

IUPAC3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
SMILESCc1ccc(-c2cc(N)n([C@@H]3CCS(=O)(=O)C3)n2)c(C)c1
InChIInChI=1S/C15H19N3O2S/c1-10-3-4-13(11(2)7-10)14-8-15(16)18(17-14)12-5-6-21(19,20)9-12/h3-4,7-8,12H,5-6,9,16H2,1-2H3/t12-/m1/s1
InChIKeyIJTUJCGDYHGWBR-GFCCVEGCSA-N
MW305.40 g/mol
LogP2.11
Rot. Bonds2

About 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine

3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine (PubChem CID 93296243) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
PubChem CID93296243
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
SMILESCc1ccc(-c2cc(N)n([C@@H]3CCS(=O)(=O)C3)n2)c(C)c1
InChIInChI=1S/C15H19N3O2S/c1-10-3-4-13(11(2)7-10)14-8-15(16)18(17-14)12-5-6-21(19,20)9-12/h3-4,7-8,12H,5-6,9,16H2,1-2H3/t12-/m1/s1
InChIKeyIJTUJCGDYHGWBR-GFCCVEGCSA-N
XLogP2.11
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
1-(1,1-dioxothiolan-3-yl)-3-(1-methylpyrazol-3-yl)pyrazol-5-amine
CID 103118750
3-(2,5-dibromothiophen-3-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 107962643
1-(1,1-dioxothiolan-3-yl)-3-(3-ethyl-1-methylpyrazol-4-yl)pyrazol-5-amine
CID 102810616
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
CID 104638663
5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
CID 136710584
3-[6-(4-fluoro-2-methylphenyl)-3,4-dimethylpyrazolo[5,4-b]pyridin-1-yl]thiolane 1,1-dioxide
CID 169412450
3-cyclobutyl-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 43159055
3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 83204152
1-(1,1-dioxothiolan-3-yl)-3-thieno[3,2-b]thiophen-5-ylpyrazol-5-amine
CID 80733483
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
1-(1,1-dioxothiolan-3-yl)-3-(oxan-4-yl)pyrazol-5-amine
CID 62906041

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine?
The IUPAC name of 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine (CID 93296243) is 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine?
The canonical SMILES for 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine is Cc1ccc(-c2cc(N)n([C@@H]3CCS(=O)(=O)C3)n2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine?
The InChIKey is IJTUJCGDYHGWBR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-3-4-13(11(2)7-10)14-8-15(16)18(17-14)12-5-6-21(19,20)9-12/h3-4,7-8,12H,5-6,9,16H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine?
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine has a molecular weight of 305.40 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine is sourced from PubChem (CID 93296243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).