1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea

C13H24N4O2 — CID 100682088

IUPAC1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
SMILESCCc1nn(C)cc1NC(=O)N[C@H](CO)C(C)(C)C
InChIInChI=1S/C13H24N4O2/c1-6-9-10(7-17(5)16-9)14-12(19)15-11(8-18)13(2,3)4/h7,11,18H,6,8H2,1-5H3,(H2,14,15,19)/t11-/m1/s1
InChIKeyUPUDLOPWFKGXKR-LLVKDONJSA-N
MW268.36 g/mol
LogP1.51
Rot. Bonds4

About 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea

1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea (PubChem CID 100682088) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
PubChem CID100682088
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea
SMILESCCc1nn(C)cc1NC(=O)N[C@H](CO)C(C)(C)C
InChIInChI=1S/C13H24N4O2/c1-6-9-10(7-17(5)16-9)14-12(19)15-11(8-18)13(2,3)4/h7,11,18H,6,8H2,1-5H3,(H2,14,15,19)/t11-/m1/s1
InChIKeyUPUDLOPWFKGXKR-LLVKDONJSA-N
XLogP1.51
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea (CID 100682088) is 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea is CCc1nn(C)cc1NC(=O)N[C@H](CO)C(C)(C)C.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
The InChIKey is UPUDLOPWFKGXKR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-6-9-10(7-17(5)16-9)14-12(19)15-11(8-18)13(2,3)4/h7,11,18H,6,8H2,1-5H3,(H2,14,15,19)/t11-/m1/s1.
What are the key properties of 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea?
1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea has a molecular weight of 268.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-4-yl)-3-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]urea is sourced from PubChem (CID 100682088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).