1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

C15H22N4O2 — CID 99850452

About 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (PubChem CID 99850452) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

Molecular Properties

• Compound Name: 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
• PubChem CID: 99850452
• Molecular Formula: C15H22N4O2
• Molecular Weight: 290.37 g/mol
• Exact Mass: 290.17
• IUPAC Name: 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
• SMILES: O=C(NCc1ccn[nH]1)N[C@H]1[C@@H]2CCO[C@@H]2C12CCCC2
• InChI: InChI=1S/C15H22N4O2/c20-14(16-9-10-3-7-17-19-10)18-12-11-4-8-21-13(11)15(12)5-1-2-6-15/h3,7,11-13H,1-2,4-6,8-9H2,(H,17,19)(H2,16,18,20)/t11-,12-,13-/m0/s1
• InChIKey: BSIVFGRBHQJYCW-AVGNSLFASA-N
• XLogP: 1.56
• TPSA: 79.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	290.37
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

The IUPAC name of 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (CID 99850452) is 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

What is the SMILES notation for 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

The canonical SMILES for 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is O=C(NCc1ccn[nH]1)N[C@H]1[C@@H]2CCO[C@@H]2C12CCCC2.

What is the InChIKey of 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

The InChIKey is BSIVFGRBHQJYCW-AVGNSLFASA-N. The full InChI is InChI=1S/C15H22N4O2/c20-14(16-9-10-3-7-17-19-10)18-12-11-4-8-21-13(11)15(12)5-1-2-6-15/h3,7,11-13H,1-2,4-6,8-9H2,(H,17,19)(H2,16,18,20)/t11-,12-,13-/m0/s1.

What are the key properties of 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?

1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea has a molecular weight of 290.37 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1H-pyrazol-5-ylmethyl)-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is sourced from PubChem (CID 99850452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).