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

C15H19N3O2S — CID 43336845

IUPAC1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
SMILESCc1ccccc1-c1nn(C2CCS(=O)(=O)C2)c(N)c1C
InChIInChI=1S/C15H19N3O2S/c1-10-5-3-4-6-13(10)14-11(2)15(16)18(17-14)12-7-8-21(19,20)9-12/h3-6,12H,7-9,16H2,1-2H3
InChIKeyKPPZQORVPLJGOY-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.11
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine (PubChem CID 43336845) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
PubChem CID43336845
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine
SMILESCc1ccccc1-c1nn(C2CCS(=O)(=O)C2)c(N)c1C
InChIInChI=1S/C15H19N3O2S/c1-10-5-3-4-6-13(10)14-11(2)15(16)18(17-14)12-7-8-21(19,20)9-12/h3-6,12H,7-9,16H2,1-2H3
InChIKeyKPPZQORVPLJGOY-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-(1,1-dioxothiolan-3-yl)-4-methyl-3-pyridin-3-ylpyrazol-5-amine
CID 43336820
3-(3-bromothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-5-amine
CID 63797071
5-cyclopropyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43159036
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
5-amino-1-(1,1-dioxothiolan-3-yl)-3-phenylpyrazole-4-carbonitrile
CID 79165359
2-(1,1-dioxothiolan-3-yl)-5-[2-(furan-2-yl)ethyl]-4-methylpyrazol-3-amine
CID 43336832
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(1-methylsulfonylethyl)pyrazol-5-amine
CID 104519673
2-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]aniline
CID 61352222
1-(1,1-dioxothiolan-3-yl)-4-ethyl-3-(5-methylfuran-2-yl)pyrazol-5-amine
CID 43670909
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
3-(2,5-dimethylphenyl)-1-(1,1-dioxothiolan-3-yl)pyrazol-4-amine
CID 83204152
3-(2,4-dimethylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-5-amine
CID 93296243

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine (CID 43336845) is 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine is Cc1ccccc1-c1nn(C2CCS(=O)(=O)C2)c(N)c1C.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine?
The InChIKey is KPPZQORVPLJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-10-5-3-4-6-13(10)14-11(2)15(16)18(17-14)12-7-8-21(19,20)9-12/h3-6,12H,7-9,16H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)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 1-(1,1-dioxothiolan-3-yl)-4-methyl-3-(2-methylphenyl)pyrazol-5-amine is sourced from PubChem (CID 43336845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).