(1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine

C17H22FN3O2S — CID 100620309

IUPAC(1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine
SMILESCS(=O)(=O)C[C@@H](NCCc1ccn(-c2ccc(F)cc2)n1)C1CC1
InChIInChI=1S/C17H22FN3O2S/c1-24(22,23)12-17(13-2-3-13)19-10-8-15-9-11-21(20-15)16-6-4-14(18)5-7-16/h4-7,9,11,13,17,19H,2-3,8,10,12H2,1H3/t17-/m1/s1
InChIKeySNYQQPHMEHBHLU-QGZVFWFLSA-N
MW351.45 g/mol
LogP1.97
Rot. Bonds8

About (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine

(1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine (PubChem CID 100620309) has the molecular formula C17H22FN3O2S and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound Name(1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine
PubChem CID100620309
Molecular FormulaC17H22FN3O2S
Molecular Weight351.45 g/mol
Exact Mass351.14
IUPAC Name(1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine
SMILESCS(=O)(=O)C[C@@H](NCCc1ccn(-c2ccc(F)cc2)n1)C1CC1
InChIInChI=1S/C17H22FN3O2S/c1-24(22,23)12-17(13-2-3-13)19-10-8-15-9-11-21(20-15)16-6-4-14(18)5-7-16/h4-7,9,11,13,17,19H,2-3,8,10,12H2,1H3/t17-/m1/s1
InChIKeySNYQQPHMEHBHLU-QGZVFWFLSA-N
XLogP1.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine?
The IUPAC name of (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine (CID 100620309) is (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine.
What is the SMILES notation for (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine?
The canonical SMILES for (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine is CS(=O)(=O)C[C@@H](NCCc1ccn(-c2ccc(F)cc2)n1)C1CC1.
What is the InChIKey of (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine?
The InChIKey is SNYQQPHMEHBHLU-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22FN3O2S/c1-24(22,23)12-17(13-2-3-13)19-10-8-15-9-11-21(20-15)16-6-4-14(18)5-7-16/h4-7,9,11,13,17,19H,2-3,8,10,12H2,1H3/t17-/m1/s1.
What are the key properties of (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine?
(1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine has a molecular weight of 351.45 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclopropyl-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 100620309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).