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

C16H22F2N4O2 — CID 129432835

IUPAC1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESO=C(Nc1ccn(CC(F)F)n1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2
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)/t10-,13+,14+/m0/s1
InChIKeyJZOFGSUDFZHXKG-ZLKJLUDKSA-N
MW340.37 g/mol
LogP2.62
Rot. Bonds4

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

1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (PubChem CID 129432835) 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-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
PubChem CID129432835
Molecular FormulaC16H22F2N4O2
Molecular Weight340.37 g/mol
Exact Mass340.17
IUPAC Name1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESO=C(Nc1ccn(CC(F)F)n1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2
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)/t10-,13+,14+/m0/s1
InChIKeyJZOFGSUDFZHXKG-ZLKJLUDKSA-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

Analyze 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Ethoxyspiro[3.5]nonan-1-yl)-1-methyl-3-(1-methylpyrazol-3-yl)urea
CID 102559032
1-[1-(2,2-Difluoroethyl)pyrazol-3-yl]-3-[(2-propan-2-yloxolan-3-yl)methyl]urea
CID 71924041
1-[1-(2,2-Difluoroethyl)pyrazol-3-yl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 84589855
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[[(2R,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 96483439
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[[(2S,3S)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 96483440
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[[(2R,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 96483441
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[[(2S,3R)-2-propan-2-yloxolan-3-yl]methyl]urea
CID 96483442
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97606033
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S,5S,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97606036
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97606037
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1S,5R,6S)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 97606038
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 129432834

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (CID 129432835) is 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is O=C(Nc1ccn(CC(F)F)n1)N[C@@H]1[C@@H]2CCO[C@H]2C12CCCC2.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The InChIKey is JZOFGSUDFZHXKG-ZLKJLUDKSA-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)/t10-,13+,14+/m0/s1.
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
1-[1-(2,2-difluoroethyl)pyrazol-3-yl]-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea 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-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is sourced from PubChem (CID 129432835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).