1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea

C20H32N6O2 — CID 126821145

IUPAC1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea
SMILESCc1nn(C)cc1[C@@H]1OCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1C(C)C
InChIInChI=1S/C20H32N6O2/c1-12(2)10-26-18(13(3)4)17(9-21-26)23-20(27)22-16-7-8-28-19(16)15-11-25(6)24-14(15)5/h9,11-13,16,19H,7-8,10H2,1-6H3,(H2,22,23,27)/t16-,19+/m1/s1
InChIKeyQJYKEUDHFMPGAY-APWZRJJASA-N
MW388.52 g/mol
LogP3.36
Rot. Bonds6

About 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea

1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea (PubChem CID 126821145) has the molecular formula C20H32N6O2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea.

Molecular Properties

Compound Name1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea
PubChem CID126821145
Molecular FormulaC20H32N6O2
Molecular Weight388.52 g/mol
Exact Mass388.26
IUPAC Name1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea
SMILESCc1nn(C)cc1[C@@H]1OCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1C(C)C
InChIInChI=1S/C20H32N6O2/c1-12(2)10-26-18(13(3)4)17(9-21-26)23-20(27)22-16-7-8-28-19(16)15-11-25(6)24-14(15)5/h9,11-13,16,19H,7-8,10H2,1-6H3,(H2,22,23,27)/t16-,19+/m1/s1
InChIKeyQJYKEUDHFMPGAY-APWZRJJASA-N
XLogP3.36
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
The IUPAC name of 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea (CID 126821145) is 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea.
What is the SMILES notation for 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
The canonical SMILES for 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea is Cc1nn(C)cc1[C@@H]1OCC[C@H]1NC(=O)Nc1cnn(CC(C)C)c1C(C)C.
What is the InChIKey of 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
The InChIKey is QJYKEUDHFMPGAY-APWZRJJASA-N. The full InChI is InChI=1S/C20H32N6O2/c1-12(2)10-26-18(13(3)4)17(9-21-26)23-20(27)22-16-7-8-28-19(16)15-11-25(6)24-14(15)5/h9,11-13,16,19H,7-8,10H2,1-6H3,(H2,22,23,27)/t16-,19+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea?
1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea has a molecular weight of 388.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(1,3-dimethylpyrazol-4-yl)oxolan-3-yl]-3-[1-(2-methylpropyl)-5-propan-2-ylpyrazol-4-yl]urea is sourced from PubChem (CID 126821145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).