3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea

C15H28N4O — CID 75524136

IUPAC3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)N(C)C(C)C
InChIInChI=1S/C15H28N4O/c1-10(2)18(8)14(20)16-11(3)13-9-19(15(5,6)7)17-12(13)4/h9-11H,1-8H3,(H,16,20)
InChIKeyACIAFWCYGWKOIX-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.06
Rot. Bonds3

About 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea

3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea (PubChem CID 75524136) has the molecular formula C15H28N4O and a molecular weight of 280.42 g/mol. Its IUPAC name is 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea.

Molecular Properties

Compound Name3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea
PubChem CID75524136
Molecular FormulaC15H28N4O
Molecular Weight280.42 g/mol
Exact Mass280.23
IUPAC Name3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea
SMILESCc1nn(C(C)(C)C)cc1C(C)NC(=O)N(C)C(C)C
InChIInChI=1S/C15H28N4O/c1-10(2)18(8)14(20)16-11(3)13-9-19(15(5,6)7)17-12(13)4/h9-11H,1-8H3,(H,16,20)
InChIKeyACIAFWCYGWKOIX-UHFFFAOYSA-N
XLogP3.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea?
The IUPAC name of 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea (CID 75524136) is 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea.
What is the SMILES notation for 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea?
The canonical SMILES for 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea is Cc1nn(C(C)(C)C)cc1C(C)NC(=O)N(C)C(C)C.
What is the InChIKey of 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea?
The InChIKey is ACIAFWCYGWKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O/c1-10(2)18(8)14(20)16-11(3)13-9-19(15(5,6)7)17-12(13)4/h9-11H,1-8H3,(H,16,20).
What are the key properties of 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea?
3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea has a molecular weight of 280.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-1-methyl-1-propan-2-ylurea is sourced from PubChem (CID 75524136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).