1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea

C16H24N6O2 — CID 99788459

IUPAC1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1)Cn1cccn1
InChIInChI=1S/C16H24N6O2/c1-12(10-22-6-3-5-18-22)8-17-16(23)20-14-4-7-24-15(14)13-9-19-21(2)11-13/h3,5-6,9,11-12,14-15H,4,7-8,10H2,1-2H3,(H2,17,20,23)/t12-,14-,15+/m0/s1
InChIKeyDHIWIJLHYKXUJL-AEGPPILISA-N
MW332.41 g/mol
LogP1.08
Rot. Bonds6

About 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea

1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea (PubChem CID 99788459) has the molecular formula C16H24N6O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea
PubChem CID99788459
Molecular FormulaC16H24N6O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1)Cn1cccn1
InChIInChI=1S/C16H24N6O2/c1-12(10-22-6-3-5-18-22)8-17-16(23)20-14-4-7-24-15(14)13-9-19-21(2)11-13/h3,5-6,9,11-12,14-15H,4,7-8,10H2,1-2H3,(H2,17,20,23)/t12-,14-,15+/m0/s1
InChIKeyDHIWIJLHYKXUJL-AEGPPILISA-N
XLogP1.08
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea?
The IUPAC name of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea (CID 99788459) is 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea.
What is the SMILES notation for 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea?
The canonical SMILES for 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea is C[C@@H](CNC(=O)N[C@H]1CCO[C@@H]1c1cnn(C)c1)Cn1cccn1.
What is the InChIKey of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea?
The InChIKey is DHIWIJLHYKXUJL-AEGPPILISA-N. The full InChI is InChI=1S/C16H24N6O2/c1-12(10-22-6-3-5-18-22)8-17-16(23)20-14-4-7-24-15(14)13-9-19-21(2)11-13/h3,5-6,9,11-12,14-15H,4,7-8,10H2,1-2H3,(H2,17,20,23)/t12-,14-,15+/m0/s1.
What are the key properties of 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea?
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea has a molecular weight of 332.41 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-3-[(2S)-2-methyl-3-pyrazol-1-ylpropyl]urea is sourced from PubChem (CID 99788459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).