1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

C16H22F2N4O2 — CID 84589855

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(Nc1ccn(CC(F)F)n1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C16H22F2N4O2/c17-11(18)9-22-7-3-12(21-22)19-15(23)20-13-10-4-8-24-14(10)16(13)5-1-2-6-16/h3,7,10-11,13-14H,1-2,4-6,8-9H2,(H2,19,20,21,23)
InChIKeyJZOFGSUDFZHXKG-UHFFFAOYSA-N
MW340.37 g/mol
LogP2.62
Rot. Bonds4

About 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (PubChem CID 84589855) has the molecular formula C16H22F2N4O2 and a molecular weight of 340.37 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
PubChem CID84589855
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
SMILESO=C(Nc1ccn(CC(F)F)n1)NC1C2CCOC2C12CCCC2
InChIInChI=1S/C16H22F2N4O2/c17-11(18)9-22-7-3-12(21-22)19-15(23)20-13-10-4-8-24-14(10)16(13)5-1-2-6-16/h3,7,10-11,13-14H,1-2,4-6,8-9H2,(H2,19,20,21,23)
InChIKeyJZOFGSUDFZHXKG-UHFFFAOYSA-N
XLogP2.62
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea (CID 84589855) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is O=C(Nc1ccn(CC(F)F)n1)NC1C2CCOC2C12CCCC2.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
The InChIKey is JZOFGSUDFZHXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O2/c17-11(18)9-22-7-3-12(21-22)19-15(23)20-13-10-4-8-24-14(10)16(13)5-1-2-6-16/h3,7,10-11,13-14H,1-2,4-6,8-9H2,(H2,19,20,21,23).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea has a molecular weight of 340.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea is sourced from PubChem (CID 84589855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).