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

C15H19N3O2S — CID 83204152

IUPAC3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESCc1ccc(C)c(-c2nn(C3CCS(=O)(=O)C3)cc2N)c1
InChIInChI=1S/C15H19N3O2S/c1-10-3-4-11(2)13(7-10)15-14(16)8-18(17-15)12-5-6-21(19,20)9-12/h3-4,7-8,12H,5-6,9,16H2,1-2H3
InChIKeyNSEMYUOXUCRLBL-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.11
Rot. Bonds2

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

3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine (PubChem CID 83204152) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
PubChem CID83204152
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
SMILESCc1ccc(C)c(-c2nn(C3CCS(=O)(=O)C3)cc2N)c1
InChIInChI=1S/C15H19N3O2S/c1-10-3-4-11(2)13(7-10)15-14(16)8-18(17-15)12-5-6-21(19,20)9-12/h3-4,7-8,12H,5-6,9,16H2,1-2H3
InChIKeyNSEMYUOXUCRLBL-UHFFFAOYSA-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

1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
3-(5-bromofuran-2-yl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 104653695
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243
3-(2-chloro-4-methylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-5-amine
CID 106861410
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
CID 43336845
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
1-cyclopentyl-3-(3,5-dimethylphenyl)pyrazol-4-amine
CID 83222719
1-(1,1-dioxothian-3-yl)-5-methylbenzimidazol-2-amine
CID 63923575
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 94817945
2-(1,1-dioxothiolan-3-yl)oxy-5-methylaniline
CID 61313611
3-[1-(1,1-dioxothian-3-yl)tetrazol-5-yl]-4-methylaniline
CID 63924749

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine (CID 83204152) is 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine is Cc1ccc(C)c(-c2nn(C3CCS(=O)(=O)C3)cc2N)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
The InChIKey is NSEMYUOXUCRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-3-4-11(2)13(7-10)15-14(16)8-18(17-15)12-5-6-21(19,20)9-12/h3-4,7-8,12H,5-6,9,16H2,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine?
3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-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-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine is sourced from PubChem (CID 83204152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).