1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

C17H28N4O3 — CID 94178029

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESC[C@H](Cn1cccn1)NC(=O)N(C[C@H]1CCCO1)C[C@@H]1CCCO1
InChIInChI=1S/C17H28N4O3/c1-14(11-21-8-4-7-18-21)19-17(22)20(12-15-5-2-9-23-15)13-16-6-3-10-24-16/h4,7-8,14-16H,2-3,5-6,9-13H2,1H3,(H,19,22)/t14-,15-,16+/m1/s1
InChIKeyXVKUUWDJBOFRHQ-OAGGEKHMSA-N
MW336.44 g/mol
LogP1.64
Rot. Bonds7

About 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea

1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (PubChem CID 94178029) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
PubChem CID94178029
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
SMILESC[C@H](Cn1cccn1)NC(=O)N(C[C@H]1CCCO1)C[C@@H]1CCCO1
InChIInChI=1S/C17H28N4O3/c1-14(11-21-8-4-7-18-21)19-17(22)20(12-15-5-2-9-23-15)13-16-6-3-10-24-16/h4,7-8,14-16H,2-3,5-6,9-13H2,1H3,(H,19,22)/t14-,15-,16+/m1/s1
InChIKeyXVKUUWDJBOFRHQ-OAGGEKHMSA-N
XLogP1.64
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-diethyl-3-(1-pyrazol-1-ylpropan-2-yl)urea
CID 115583841
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]propanamide
CID 124852947
3-[[(2S)-oxolan-2-yl]methoxy]-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38615399
3-[[ethyl(oxolan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61438951
N-[(2R)-1-pyrazol-1-ylpropan-2-yl]azetidine-1-carboxamide
CID 94031085
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94031034
2-[ethyl(1-pyrazol-1-ylpropan-2-ylcarbamoyl)amino]-2-methylpropanoic acid
CID 62821496
1-(oxolan-2-yl)-N-(2-pyrazol-1-ylethyl)propan-2-amine
CID 115888839
3-methyl-N-(1-pyrazol-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115583842
1-(1-pyrazol-1-ylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61460902
N-ethyl-2-(methylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 62638434
1-ethyl-3-[(1R)-1-(3-imidazol-1-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95969128

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea (CID 94178029) is 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is C[C@H](Cn1cccn1)NC(=O)N(C[C@H]1CCCO1)C[C@@H]1CCCO1.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
The InChIKey is XVKUUWDJBOFRHQ-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H28N4O3/c1-14(11-21-8-4-7-18-21)19-17(22)20(12-15-5-2-9-23-15)13-16-6-3-10-24-16/h4,7-8,14-16H,2-3,5-6,9-13H2,1H3,(H,19,22)/t14-,15-,16+/m1/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea is sourced from PubChem (CID 94178029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).