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

C14H17N3O2S — CID 43336853

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine
SMILESCc1ccc(-c2cc(N)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)13-8-14(15)17(16-13)12-6-7-20(18,19)9-12/h2-5,8,12H,6-7,9,15H2,1H3
InChIKeyHUMRIBYHMWHGFW-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.80
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine (PubChem CID 43336853) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine
PubChem CID43336853
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine
SMILESCc1ccc(-c2cc(N)n(C3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)13-8-14(15)17(16-13)12-6-7-20(18,19)9-12/h2-5,8,12H,6-7,9,15H2,1H3
InChIKeyHUMRIBYHMWHGFW-UHFFFAOYSA-N
XLogP1.80
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-2-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-imine
CID 54593274
2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 24238368
1-(cyclohexylmethyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 766802
2-(1,1-Dioxothiolan-3-yl)-4-(4-fluorophenyl)pyrazol-3-amine
CID 3813795
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methyl-1H-pyrazol-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 44059151
3-(5-amino-4-phenyl-1H-pyrazol-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
CID 3809150
3-[5-Amino-3-(4-chlorophenyl)pyrazolyl]thiolane-1,1-dione
CID 43336877
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(p-tolyl)-1H-pyrazol-5-yl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 44059136
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylphenyl)pyrazol-5-yl]-4-fluorobenzenesulfonamide
CID 42175140
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-yl)-4-methylbenzenesulfonamide
CID 44059111
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenyl-1H-pyrazol-5-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 44059131
N-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-3-(4-methylphenyl)-1H-pyrazol-5-yl]-4-fluorobenzene-1-sulfonamide
CID 44059135

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine (CID 43336853) is 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine is Cc1ccc(-c2cc(N)n(C3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine?
The InChIKey is HUMRIBYHMWHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-10-2-4-11(5-3-10)13-8-14(15)17(16-13)12-6-7-20(18,19)9-12/h2-5,8,12H,6-7,9,15H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)pyrazol-5-amine has a molecular weight of 291.38 g/mol, XLogP of 1.80, 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)-3-(4-methylphenyl)pyrazol-5-amine is sourced from PubChem (CID 43336853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).