1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea

C19H24N4O2 — CID 71929902

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea
SMILESCC1(C)C(NC(=O)NCc2ccccc2-n2cccn2)C2CCOC21
InChIInChI=1S/C19H24N4O2/c1-19(2)16(14-8-11-25-17(14)19)22-18(24)20-12-13-6-3-4-7-15(13)23-10-5-9-21-23/h3-7,9-10,14,16-17H,8,11-12H2,1-2H3,(H2,20,22,24)
InChIKeyXHOCNLXBEOESRK-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.48
Rot. Bonds4

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea (PubChem CID 71929902) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea
PubChem CID71929902
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea
SMILESCC1(C)C(NC(=O)NCc2ccccc2-n2cccn2)C2CCOC21
InChIInChI=1S/C19H24N4O2/c1-19(2)16(14-8-11-25-17(14)19)22-18(24)20-12-13-6-3-4-7-15(13)23-10-5-9-21-23/h3-7,9-10,14,16-17H,8,11-12H2,1-2H3,(H2,20,22,24)
InChIKeyXHOCNLXBEOESRK-UHFFFAOYSA-N
XLogP2.48
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea (CID 71929902) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea is CC1(C)C(NC(=O)NCc2ccccc2-n2cccn2)C2CCOC21.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea?
The InChIKey is XHOCNLXBEOESRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-19(2)16(14-8-11-25-17(14)19)22-18(24)20-12-13-6-3-4-7-15(13)23-10-5-9-21-23/h3-7,9-10,14,16-17H,8,11-12H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea has a molecular weight of 340.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[(2-pyrazol-1-ylphenyl)methyl]urea is sourced from PubChem (CID 71929902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).