1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C15H25F3N4O2 — CID 75443302

IUPAC1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1C(NC(=O)NC(CO)CC(C)C)C(F)(F)F
InChIInChI=1S/C15H25F3N4O2/c1-8(2)6-11(7-23)19-14(24)20-13(15(16,17)18)12-9(3)21-22(5)10(12)4/h8,11,13,23H,6-7H2,1-5H3,(H2,19,20,24)
InChIKeyNPQMGQSBKQHDRR-UHFFFAOYSA-N
MW350.39 g/mol
LogP2.35
Rot. Bonds6

About 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 75443302) has the molecular formula C15H25F3N4O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID75443302
Molecular FormulaC15H25F3N4O2
Molecular Weight350.39 g/mol
Exact Mass350.19
IUPAC Name1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1C(NC(=O)NC(CO)CC(C)C)C(F)(F)F
InChIInChI=1S/C15H25F3N4O2/c1-8(2)6-11(7-23)19-14(24)20-13(15(16,17)18)12-9(3)21-22(5)10(12)4/h8,11,13,23H,6-7H2,1-5H3,(H2,19,20,24)
InChIKeyNPQMGQSBKQHDRR-UHFFFAOYSA-N
XLogP2.35
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 75443302) is 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1C(NC(=O)NC(CO)CC(C)C)C(F)(F)F.
What is the InChIKey of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is NPQMGQSBKQHDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2/c1-8(2)6-11(7-23)19-14(24)20-13(15(16,17)18)12-9(3)21-22(5)10(12)4/h8,11,13,23H,6-7H2,1-5H3,(H2,19,20,24).
What are the key properties of 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 350.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-4-methylpentan-2-yl)-3-[2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 75443302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).