1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea

C15H26N4O2 — CID 128998802

IUPAC1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NCCn1cccn1
InChIInChI=1S/C15H26N4O2/c1-15(2,3)13-12(5-10-21-13)11-17-14(20)16-7-9-19-8-4-6-18-19/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H2,16,17,20)/t12-,13+/m1/s1
InChIKeyNQNFEHGYSQQJHS-OLZOCXBDSA-N
MW294.40 g/mol
LogP1.63
Rot. Bonds5

About 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea

1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea (PubChem CID 128998802) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
PubChem CID128998802
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
SMILESCC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NCCn1cccn1
InChIInChI=1S/C15H26N4O2/c1-15(2,3)13-12(5-10-21-13)11-17-14(20)16-7-9-19-8-4-6-18-19/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H2,16,17,20)/t12-,13+/m1/s1
InChIKeyNQNFEHGYSQQJHS-OLZOCXBDSA-N
XLogP1.63
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea?
The IUPAC name of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea (CID 128998802) is 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea.
What is the SMILES notation for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea?
The canonical SMILES for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea is CC(C)(C)[C@H]1OCC[C@@H]1CNC(=O)NCCn1cccn1.
What is the InChIKey of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea?
The InChIKey is NQNFEHGYSQQJHS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-15(2,3)13-12(5-10-21-13)11-17-14(20)16-7-9-19-8-4-6-18-19/h4,6,8,12-13H,5,7,9-11H2,1-3H3,(H2,16,17,20)/t12-,13+/m1/s1.
What are the key properties of 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea?
1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea has a molecular weight of 294.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,3R)-2-tert-butyloxolan-3-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 128998802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).