1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine

C13H14FN3O2S — CID 40518552

IUPAC1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine
SMILESNc1c(-c2ccc(F)cc2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14FN3O2S/c14-10-3-1-9(2-4-10)12-7-16-17(13(12)15)11-5-6-20(18,19)8-11/h1-4,7,11H,5-6,8,15H2/t11-/m0/s1
InChIKeyRADSAKICRZDORL-NSHDSACASA-N
MW295.34 g/mol
LogP1.63
Rot. Bonds2

About 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine

1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine (PubChem CID 40518552) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine.

Molecular Properties

Compound Name1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine
PubChem CID40518552
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine
SMILESNc1c(-c2ccc(F)cc2)cnn1[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H14FN3O2S/c14-10-3-1-9(2-4-10)12-7-16-17(13(12)15)11-5-6-20(18,19)8-11/h1-4,7,11H,5-6,8,15H2/t11-/m0/s1
InChIKeyRADSAKICRZDORL-NSHDSACASA-N
XLogP1.63
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carboxamide
CID 83240990
4-chloro-1-(1,1-dioxothian-3-yl)pyrazol-5-amine
CID 63921845
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazol-5-amine
CID 104638663
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143080
N-[(Z)-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-4-fluoroaniline
CID 9143083
N-[(Z)-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 9153502
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
4-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-2-methylaniline
CID 61353686
2-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]aniline
CID 63338604
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]thiolane 1,1-dioxide
CID 7304650
3-[1-(1,1-dioxothiolan-3-yl)tetrazol-5-yl]-4-fluoroaniline
CID 61353877
5-[5-amino-1-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-1H-pyridin-2-one
CID 136710584

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine?
The IUPAC name of 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine (CID 40518552) is 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine.
What is the SMILES notation for 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine?
The canonical SMILES for 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine is Nc1c(-c2ccc(F)cc2)cnn1[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine?
The InChIKey is RADSAKICRZDORL-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN3O2S/c14-10-3-1-9(2-4-10)12-7-16-17(13(12)15)11-5-6-20(18,19)8-11/h1-4,7,11H,5-6,8,15H2/t11-/m0/s1.
What are the key properties of 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine?
1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine has a molecular weight of 295.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,1-dioxothiolan-3-yl]-4-(4-fluorophenyl)pyrazol-5-amine is sourced from PubChem (CID 40518552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).