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

C17H28N4O3 — CID 128990703

IUPAC1-[1-(oxolan-3-yl)ethyl]-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)NC(C)C1CCOC1
InChIInChI=1S/C17H28N4O3/c1-10(13-5-7-23-9-13)18-17(22)19-14-6-8-24-16(14)15-11(2)20-21(4)12(15)3/h10,13-14,16H,5-9H2,1-4H3,(H2,18,19,22)/t10?,13?,14-,16-/m0/s1
InChIKeyKKRZOIMTRQXCGC-URVXRRJISA-N
MW336.44 g/mol
LogP1.59
Rot. Bonds4

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

1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea (PubChem CID 128990703) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea.

Molecular Properties

Compound Name1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
PubChem CID128990703
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name1-[1-(oxolan-3-yl)ethyl]-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)NC(C)C1CCOC1
InChIInChI=1S/C17H28N4O3/c1-10(13-5-7-23-9-13)18-17(22)19-14-6-8-24-16(14)15-11(2)20-21(4)12(15)3/h10,13-14,16H,5-9H2,1-4H3,(H2,18,19,22)/t10?,13?,14-,16-/m0/s1
InChIKeyKKRZOIMTRQXCGC-URVXRRJISA-N
XLogP1.59
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(furan-2-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 129331100
1-(1-methyl-2-oxopyrrolidin-3-yl)-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 154753476
1-[(1-cyclopropylcyclopropyl)methyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128975011
2-cyclopropyl-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 128973060
4-[[[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]carbamoylamino]methyl]benzoic acid
CID 122020735
1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea
CID 128994464
(2S,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 86812166
(2R,3S)-N-(1-ethylsulfonylpropan-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-amine
CID 129006792
6-oxo-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]-1H-pyridine-3-carboxamide
CID 128974398
2-oxo-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]-1H-pyridine-3-carboxamide
CID 128972251
trans-(1R,2R)-2-(4-chlorophenyl)-N-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]cyclopropane-1-carboxamide
CID 126800771
(2S,3S)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(1,3,5-trimethylpyrazol-4-yl)oxolane-3-carboxamide
CID 128973107

Frequently Asked Questions

What is the IUPAC name of 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The IUPAC name of 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea (CID 128990703) is 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea.
What is the SMILES notation for 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The canonical SMILES for 1-[1-(oxolan-3-yl)ethyl]-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)NC(C)C1CCOC1.
What is the InChIKey of 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
The InChIKey is KKRZOIMTRQXCGC-URVXRRJISA-N. The full InChI is InChI=1S/C17H28N4O3/c1-10(13-5-7-23-9-13)18-17(22)19-14-6-8-24-16(14)15-11(2)20-21(4)12(15)3/h10,13-14,16H,5-9H2,1-4H3,(H2,18,19,22)/t10?,13?,14-,16-/m0/s1.
What are the key properties of 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea?
1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea has a molecular weight of 336.44 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(oxolan-3-yl)ethyl]-3-[(2R,3S)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]urea is sourced from PubChem (CID 128990703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).