1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea

C13H24N4O — CID 86817834

IUPAC1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea
SMILESCC(C)C(C)(C)CNC(=O)NCCn1cccn1
InChIInChI=1S/C13H24N4O/c1-11(2)13(3,4)10-15-12(18)14-7-9-17-8-5-6-16-17/h5-6,8,11H,7,9-10H2,1-4H3,(H2,14,15,18)
InChIKeyIZCPAYOCCPYDAO-UHFFFAOYSA-N
MW252.36 g/mol
LogP1.86
Rot. Bonds6

About 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea

1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea (PubChem CID 86817834) has the molecular formula C13H24N4O and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea
PubChem CID86817834
Molecular FormulaC13H24N4O
Molecular Weight252.36 g/mol
Exact Mass252.20
IUPAC Name1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea
SMILESCC(C)C(C)(C)CNC(=O)NCCn1cccn1
InChIInChI=1S/C13H24N4O/c1-11(2)13(3,4)10-15-12(18)14-7-9-17-8-5-6-16-17/h5-6,8,11H,7,9-10H2,1-4H3,(H2,14,15,18)
InChIKeyIZCPAYOCCPYDAO-UHFFFAOYSA-N
XLogP1.86
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea?
The IUPAC name of 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea (CID 86817834) is 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea.
What is the SMILES notation for 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea?
The canonical SMILES for 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea is CC(C)C(C)(C)CNC(=O)NCCn1cccn1.
What is the InChIKey of 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea?
The InChIKey is IZCPAYOCCPYDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O/c1-11(2)13(3,4)10-15-12(18)14-7-9-17-8-5-6-16-17/h5-6,8,11H,7,9-10H2,1-4H3,(H2,14,15,18).
What are the key properties of 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea?
1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea has a molecular weight of 252.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylethyl)-3-(2,2,3-trimethylbutyl)urea is sourced from PubChem (CID 86817834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).