(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine

C16H19F2N3O2S — CID 96540853

IUPAC(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1cnn([C@@H]2CCS(=O)(=O)C2)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2S/c1-11(15-3-2-13(17)6-16(15)18)19-7-12-8-20-21(9-12)14-4-5-24(22,23)10-14/h2-3,6,8-9,11,14,19H,4-5,7,10H2,1H3/t11-,14-/m1/s1
InChIKeyYGKUCKYTRQJEJQ-BXUZGUMPSA-N
MW355.41 g/mol
LogP2.37
Rot. Bonds5

About (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine

(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine (PubChem CID 96540853) has the molecular formula C16H19F2N3O2S and a molecular weight of 355.41 g/mol. Its IUPAC name is (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine
PubChem CID96540853
Molecular FormulaC16H19F2N3O2S
Molecular Weight355.41 g/mol
Exact Mass355.12
IUPAC Name(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine
SMILESC[C@@H](NCc1cnn([C@@H]2CCS(=O)(=O)C2)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H19F2N3O2S/c1-11(15-3-2-13(17)6-16(15)18)19-7-12-8-20-21(9-12)14-4-5-24(22,23)10-14/h2-3,6,8-9,11,14,19H,4-5,7,10H2,1H3/t11-,14-/m1/s1
InChIKeyYGKUCKYTRQJEJQ-BXUZGUMPSA-N
XLogP2.37
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 96540901
1-(2,4-difluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 43224040
2-[1-(2,4-difluorophenyl)ethylamino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 112805104
2-(4-butylphenyl)-N-[[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]methyl]ethanamine
CID 154869262
1-[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(1-phenylcyclopropyl)methyl]methanamine
CID 96540875
(1S)-1-(2,4-dichlorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 28600399
1-(2,4-difluorophenyl)-N-[(4-ethylsulfonylphenyl)methyl]ethanamine
CID 122135317
N-[1-(2,4-difluorophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 105143646
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
1-[1-(1,1-dioxothiolan-3-yl)pyrazol-4-yl]propan-1-ol
CID 62729829
1-[1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]-N-[(4-phenyloxan-4-yl)methyl]methanamine
CID 96540881
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine (CID 96540853) is (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine is C[C@@H](NCc1cnn([C@@H]2CCS(=O)(=O)C2)c1)c1ccc(F)cc1F.
What is the InChIKey of (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine?
The InChIKey is YGKUCKYTRQJEJQ-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H19F2N3O2S/c1-11(15-3-2-13(17)6-16(15)18)19-7-12-8-20-21(9-12)14-4-5-24(22,23)10-14/h2-3,6,8-9,11,14,19H,4-5,7,10H2,1H3/t11-,14-/m1/s1.
What are the key properties of (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine?
(1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine has a molecular weight of 355.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,4-difluorophenyl)-N-[[1-[(3R)-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 96540853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).