1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea

C12H15F3N6O2 — CID 164640436

IUPAC1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCc1nn(C)cc1[C@H](C)NC(=O)NCc1nc(C(F)(F)F)no1
InChIInChI=1S/C12H15F3N6O2/c1-6(8-5-21(3)19-7(8)2)17-11(22)16-4-9-18-10(20-23-9)12(13,14)15/h5-6H,4H2,1-3H3,(H2,16,17,22)/t6-/m0/s1
InChIKeyIKLLGBYNGAMUGG-LURJTMIESA-N
MW332.29 g/mol
LogP1.69
Rot. Bonds4

About 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea

1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea (PubChem CID 164640436) has the molecular formula C12H15F3N6O2 and a molecular weight of 332.29 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
PubChem CID164640436
Molecular FormulaC12H15F3N6O2
Molecular Weight332.29 g/mol
Exact Mass332.12
IUPAC Name1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
SMILESCc1nn(C)cc1[C@H](C)NC(=O)NCc1nc(C(F)(F)F)no1
InChIInChI=1S/C12H15F3N6O2/c1-6(8-5-21(3)19-7(8)2)17-11(22)16-4-9-18-10(20-23-9)12(13,14)15/h5-6H,4H2,1-3H3,(H2,16,17,22)/t6-/m0/s1
InChIKeyIKLLGBYNGAMUGG-LURJTMIESA-N
XLogP1.69
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 17284087
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]urea
CID 56787676
tert-butyl N-[2-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoylamino]ethyl]-N-methylcarbamate
CID 95573082
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(6-propoxy-3-pyridinyl)methyl]urea
CID 95616355
1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 130274728
1-[(1R)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(3S)-2-oxo-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95767117
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 65192198
1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[2-methyl-2-(6-oxopiperidin-2-yl)propyl]urea
CID 167944036
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[(1S)-1-(4-methyl-1,3-thiazol-2-yl)propyl]urea
CID 95762594
3-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]-1,1,1-trifluoropropan-2-ol
CID 103778668
1-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)urea
CID 75523892
N-methyl-1-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 56760730

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The IUPAC name of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea (CID 164640436) is 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea is Cc1nn(C)cc1[C@H](C)NC(=O)NCc1nc(C(F)(F)F)no1.
What is the InChIKey of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
The InChIKey is IKLLGBYNGAMUGG-LURJTMIESA-N. The full InChI is InChI=1S/C12H15F3N6O2/c1-6(8-5-21(3)19-7(8)2)17-11(22)16-4-9-18-10(20-23-9)12(13,14)15/h5-6H,4H2,1-3H3,(H2,16,17,22)/t6-/m0/s1.
What are the key properties of 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea?
1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea has a molecular weight of 332.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea is sourced from PubChem (CID 164640436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).