1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea

C17H19F3N4O2 — CID 118765535

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1ccnn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)14-6-2-1-4-12(14)11-24-15(7-8-22-24)23-16(25)21-10-13-5-3-9-26-13/h1-2,4,6-8,13H,3,5,9-11H2,(H2,21,23,25)/t13-/m0/s1
InChIKeyIVIJWLFVXLHAIX-ZDUSSCGKSA-N
MW368.36 g/mol
LogP3.25
Rot. Bonds5

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea

1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea (PubChem CID 118765535) has the molecular formula C17H19F3N4O2 and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
PubChem CID118765535
Molecular FormulaC17H19F3N4O2
Molecular Weight368.36 g/mol
Exact Mass368.15
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea
SMILESO=C(NC[C@@H]1CCCO1)Nc1ccnn1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C17H19F3N4O2/c18-17(19,20)14-6-2-1-4-12(14)11-24-15(7-8-22-24)23-16(25)21-10-13-5-3-9-26-13/h1-2,4,6-8,13H,3,5,9-11H2,(H2,21,23,25)/t13-/m0/s1
InChIKeyIVIJWLFVXLHAIX-ZDUSSCGKSA-N
XLogP3.25
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea (CID 118765535) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea is O=C(NC[C@@H]1CCCO1)Nc1ccnn1Cc1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
The InChIKey is IVIJWLFVXLHAIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19F3N4O2/c18-17(19,20)14-6-2-1-4-12(14)11-24-15(7-8-22-24)23-16(25)21-10-13-5-3-9-26-13/h1-2,4,6-8,13H,3,5,9-11H2,(H2,21,23,25)/t13-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea has a molecular weight of 368.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]urea is sourced from PubChem (CID 118765535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).