1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea

C13H19F3N4O2 — CID 138000499

IUPAC1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
SMILESCc1c([C@H]2OCC[C@@H]2NC(=O)N[C@@H](C)C(F)(F)F)cnn1C
InChIInChI=1S/C13H19F3N4O2/c1-7-9(6-17-20(7)3)11-10(4-5-22-11)19-12(21)18-8(2)13(14,15)16/h6,8,10-11H,4-5H2,1-3H3,(H2,18,19,21)/t8-,10-,11+/m0/s1
InChIKeyHGMQFVKSKYUYLL-INTQDDNPSA-N
MW320.32 g/mol
LogP1.81
Rot. Bonds3

About 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea

1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea (PubChem CID 138000499) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
PubChem CID138000499
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
SMILESCc1c([C@H]2OCC[C@@H]2NC(=O)N[C@@H](C)C(F)(F)F)cnn1C
InChIInChI=1S/C13H19F3N4O2/c1-7-9(6-17-20(7)3)11-10(4-5-22-11)19-12(21)18-8(2)13(14,15)16/h6,8,10-11H,4-5H2,1-3H3,(H2,18,19,21)/t8-,10-,11+/m0/s1
InChIKeyHGMQFVKSKYUYLL-INTQDDNPSA-N
XLogP1.81
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-amine dihydrochloride
CID 126791059
rac-(2R,3S)-2-(1,5-dimethyl-1H-pyrazol-4-yl)oxolan-3-amine
CID 124512037
1-[2-(1,1-difluoroethyl)phenyl]-3-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 164634231
1-[(2R,3S)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea
CID 164640304
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2R,3S)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 164640819
1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128991367
(2R,3S)-N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-amine
CID 129340538
3-fluoro-N-[[(2R,3S)-2-(2-methylpyrazol-3-yl)oxolan-3-yl]methyl]azetidine-1-carboxamide
CID 128131137
N-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 128914803
1-[2-(1,1-difluoroethyl)phenyl]-3-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 132326551
1-[1-(4-fluorocyclohexyl)ethyl]-3-[(2S,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolan-3-yl]urea
CID 132368969
1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(4-fluorophenyl)butan-2-yl]urea
CID 132972450

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The IUPAC name of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea (CID 138000499) is 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The canonical SMILES for 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea is Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@@H](C)C(F)(F)F)cnn1C.
What is the InChIKey of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
The InChIKey is HGMQFVKSKYUYLL-INTQDDNPSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-7-9(6-17-20(7)3)11-10(4-5-22-11)19-12(21)18-8(2)13(14,15)16/h6,8,10-11H,4-5H2,1-3H3,(H2,18,19,21)/t8-,10-,11+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea?
1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea has a molecular weight of 320.32 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1,5-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea is sourced from PubChem (CID 138000499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).