1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

C14H23F3N4O2 — CID 109389141

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C14H23F3N4O2/c1-9(2)11(22)13(3,4)7-18-12(23)19-10-5-6-21(20-10)8-14(15,16)17/h5-6,9,11,22H,7-8H2,1-4H3,(H2,18,19,20,23)
InChIKeyNKEUXOCAGLRLPA-UHFFFAOYSA-N
MW336.36 g/mol
LogP2.61
Rot. Bonds6

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (PubChem CID 109389141) has the molecular formula C14H23F3N4O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
PubChem CID109389141
Molecular FormulaC14H23F3N4O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)Nc1ccn(CC(F)(F)F)n1
InChIInChI=1S/C14H23F3N4O2/c1-9(2)11(22)13(3,4)7-18-12(23)19-10-5-6-21(20-10)8-14(15,16)17/h5-6,9,11,22H,7-8H2,1-4H3,(H2,18,19,20,23)
InChIKeyNKEUXOCAGLRLPA-UHFFFAOYSA-N
XLogP2.61
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea (CID 109389141) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is CC(C)C(O)C(C)(C)CNC(=O)Nc1ccn(CC(F)(F)F)n1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
The InChIKey is NKEUXOCAGLRLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O2/c1-9(2)11(22)13(3,4)7-18-12(23)19-10-5-6-21(20-10)8-14(15,16)17/h5-6,9,11,22H,7-8H2,1-4H3,(H2,18,19,20,23).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea has a molecular weight of 336.36 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 109389141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).