1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea

C16H25N5O2 — CID 128991367

IUPAC1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCC(C)(C)C#N
InChIInChI=1S/C16H25N5O2/c1-10-13(11(2)21(5)20-10)14-12(6-7-23-14)19-15(22)18-9-16(3,4)8-17/h12,14H,6-7,9H2,1-5H3,(H2,18,19,22)/t12-,14-/m0/s1
InChIKeyYTFJXYUBLVTZLL-JSGCOSHPSA-N
MW319.41 g/mol
LogP1.72
Rot. Bonds4

About 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea

1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 128991367) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID128991367
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
SMILESCc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCC(C)(C)C#N
InChIInChI=1S/C16H25N5O2/c1-10-13(11(2)21(5)20-10)14-12(6-7-23-14)19-15(22)18-9-16(3,4)8-17/h12,14H,6-7,9H2,1-5H3,(H2,18,19,22)/t12-,14-/m0/s1
InChIKeyYTFJXYUBLVTZLL-JSGCOSHPSA-N
XLogP1.72
TPSA91.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea (CID 128991367) is 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea is Cc1nn(C)c(C)c1[C@H]1OCC[C@@H]1NC(=O)NCC(C)(C)C#N.
What is the InChIKey of 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is YTFJXYUBLVTZLL-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-10-13(11(2)21(5)20-10)14-12(6-7-23-14)19-15(22)18-9-16(3,4)8-17/h12,14H,6-7,9H2,1-5H3,(H2,18,19,22)/t12-,14-/m0/s1.
What are the key properties of 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 319.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-2-methylpropyl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 128991367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).