1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea

C14H20N4O2 — CID 99610384

IUPAC1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
SMILESCn1nccc1NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C14H20N4O2/c1-18-10(3-7-15-18)16-13(19)17-11-9-4-8-20-12(9)14(11)5-2-6-14/h3,7,9,11-12H,2,4-6,8H2,1H3,(H2,16,17,19)/t9-,11+,12-/m0/s1
InChIKeyUGOSOAWXFMBIAV-WCQGTBRESA-N
MW276.34 g/mol
LogP1.50
Rot. Bonds2

About 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea

1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea (PubChem CID 99610384) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea.

Molecular Properties

Compound Name1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
PubChem CID99610384
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
SMILESCn1nccc1NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2
InChIInChI=1S/C14H20N4O2/c1-18-10(3-7-15-18)16-13(19)17-11-9-4-8-20-12(9)14(11)5-2-6-14/h3,7,9,11-12H,2,4-6,8H2,1H3,(H2,16,17,19)/t9-,11+,12-/m0/s1
InChIKeyUGOSOAWXFMBIAV-WCQGTBRESA-N
XLogP1.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The IUPAC name of 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea (CID 99610384) is 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea.
What is the SMILES notation for 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The canonical SMILES for 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea is Cn1nccc1NC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2.
What is the InChIKey of 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
The InChIKey is UGOSOAWXFMBIAV-WCQGTBRESA-N. The full InChI is InChI=1S/C14H20N4O2/c1-18-10(3-7-15-18)16-13(19)17-11-9-4-8-20-12(9)14(11)5-2-6-14/h3,7,9,11-12H,2,4-6,8H2,1H3,(H2,16,17,19)/t9-,11+,12-/m0/s1.
What are the key properties of 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea?
1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea has a molecular weight of 276.34 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea is sourced from PubChem (CID 99610384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).