1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea

C16H30N4O2 — CID 111106445

IUPAC1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
SMILESCC(C)Cn1nccc1NC(=O)N(CCCO)CC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-13(2)11-20-14(7-8-17-20)18-15(22)19(9-6-10-21)12-16(3,4)5/h7-8,13,21H,6,9-12H2,1-5H3,(H,18,22)
InChIKeyIDUKVJVYHLCFSM-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.80
Rot. Bonds7

About 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea

1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea (PubChem CID 111106445) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
PubChem CID111106445
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Name1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
SMILESCC(C)Cn1nccc1NC(=O)N(CCCO)CC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-13(2)11-20-14(7-8-17-20)18-15(22)19(9-6-10-21)12-16(3,4)5/h7-8,13,21H,6,9-12H2,1-5H3,(H,18,22)
InChIKeyIDUKVJVYHLCFSM-UHFFFAOYSA-N
XLogP2.80
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea (CID 111106445) is 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea is CC(C)Cn1nccc1NC(=O)N(CCCO)CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea?
The InChIKey is IDUKVJVYHLCFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-13(2)11-20-14(7-8-17-20)18-15(22)19(9-6-10-21)12-16(3,4)5/h7-8,13,21H,6,9-12H2,1-5H3,(H,18,22).
What are the key properties of 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea?
1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea has a molecular weight of 310.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(3-hydroxypropyl)-3-[2-(2-methylpropyl)pyrazol-3-yl]urea is sourced from PubChem (CID 111106445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).