1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine

C13H15N3O2S — CID 3809150

IUPAC1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O2S/c14-13-12(10-4-2-1-3-5-10)8-15-16(13)11-6-7-19(17,18)9-11/h1-5,8,11H,6-7,9,14H2
InChIKeyWBJXCHHFPICZHQ-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.49
Rot. Bonds2

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

1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine (PubChem CID 3809150) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine
PubChem CID3809150
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine
SMILESNc1c(-c2ccccc2)cnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15N3O2S/c14-13-12(10-4-2-1-3-5-10)8-15-16(13)11-6-7-19(17,18)9-11/h1-5,8,11H,6-7,9,14H2
InChIKeyWBJXCHHFPICZHQ-UHFFFAOYSA-N
XLogP1.49
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-Chlorophenyl)-2-(1,1-dioxothiolan-3-yl)pyrazol-3-amine
CID 3822883
2-(1,1-Dioxothiolan-3-yl)-4-(4-fluorophenyl)pyrazol-3-amine
CID 3813795
4-[1-(1,1-dioxidotetrahydro-3-thienyl)-1H-pyrazol-4-yl]-1-(2-phenylethyl)-1,2,3,6-tetrahydropyridine
CID 56721918
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 71853562
1-(1,1-dioxidotetrahydro-3-thienyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 43336853
1-(3-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)methanesulfonamide
CID 71920940
(4aR*,7aS*)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxamide 6,6-dioxide
CID 133121824
N-(2-ethyl-4-methylpyrazol-3-yl)-2-(3-fluorophenyl)ethanesulfonamide
CID 138021246
8-(3-fluoro-4-phenylphenyl)-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]thiadiazine 2,2-dioxide
CID 136928010
N-(1-(1,1-dioxidotetrahydrothiophen-3-yl)-3-phenyl-1H-pyrazol-5-yl)methanesulfonamide
CID 17015962
1-[(3R)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine
CID 40518548
1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine
CID 40518552

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine (CID 3809150) is 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine is Nc1c(-c2ccccc2)cnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine?
The InChIKey is WBJXCHHFPICZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-13-12(10-4-2-1-3-5-10)8-15-16(13)11-6-7-19(17,18)9-11/h1-5,8,11H,6-7,9,14H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine?
1-(1,1-dioxothiolan-3-yl)-4-phenylpyrazol-5-amine has a molecular weight of 277.35 g/mol, XLogP of 1.49, 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-phenylpyrazol-5-amine is sourced from PubChem (CID 3809150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).