(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C20H24FN5O2S — CID 96540901

IUPAC(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c([C@H](C)NCc2cnn([C@@H]3CCS(=O)(=O)C3)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN5O2S/c1-14(20-11-24-26(15(20)2)18-5-3-17(21)4-6-18)22-9-16-10-23-25(12-16)19-7-8-29(27,28)13-19/h3-6,10-12,14,19,22H,7-9,13H2,1-2H3/t14-,19+/m0/s1
InChIKeyDEODPEVSOXHLTF-IFXJQAMLSA-N
MW417.51 g/mol
LogP2.73
Rot. Bonds6

About (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 96540901) has the molecular formula C20H24FN5O2S and a molecular weight of 417.51 g/mol. Its IUPAC name is (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID96540901
Molecular FormulaC20H24FN5O2S
Molecular Weight417.51 g/mol
Exact Mass417.16
IUPAC Name(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCc1c([C@H](C)NCc2cnn([C@@H]3CCS(=O)(=O)C3)c2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C20H24FN5O2S/c1-14(20-11-24-26(15(20)2)18-5-3-17(21)4-6-18)22-9-16-10-23-25(12-16)19-7-8-29(27,28)13-19/h3-6,10-12,14,19,22H,7-9,13H2,1-2H3/t14-,19+/m0/s1
InChIKeyDEODPEVSOXHLTF-IFXJQAMLSA-N
XLogP2.73
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 96540901) is (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is Cc1c([C@H](C)NCc2cnn([C@@H]3CCS(=O)(=O)C3)c2)cnn1-c1ccc(F)cc1.
What is the InChIKey of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is DEODPEVSOXHLTF-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H24FN5O2S/c1-14(20-11-24-26(15(20)2)18-5-3-17(21)4-6-18)22-9-16-10-23-25(12-16)19-7-8-29(27,28)13-19/h3-6,10-12,14,19,22H,7-9,13H2,1-2H3/t14-,19+/m0/s1.
What are the key properties of (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 417.51 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 96540901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).