1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea

C19H24N4O2 — CID 96508404

IUPAC1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
SMILESCC1(C)[C@H](NC(=O)Nc2ccc(Cn3cccn3)cc2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C19H24N4O2/c1-19(2)16(15-8-11-25-17(15)19)22-18(24)21-14-6-4-13(5-7-14)12-23-10-3-9-20-23/h3-7,9-10,15-17H,8,11-12H2,1-2H3,(H2,21,22,24)/t15-,16+,17-/m0/s1
InChIKeyORKZWRCWFRIIOP-BBWFWOEESA-N
MW340.43 g/mol
LogP2.87
Rot. Bonds4

About 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea

1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea (PubChem CID 96508404) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
PubChem CID96508404
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea
SMILESCC1(C)[C@H](NC(=O)Nc2ccc(Cn3cccn3)cc2)[C@@H]2CCO[C@@H]21
InChIInChI=1S/C19H24N4O2/c1-19(2)16(15-8-11-25-17(15)19)22-18(24)21-14-6-4-13(5-7-14)12-23-10-3-9-20-23/h3-7,9-10,15-17H,8,11-12H2,1-2H3,(H2,21,22,24)/t15-,16+,17-/m0/s1
InChIKeyORKZWRCWFRIIOP-BBWFWOEESA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The IUPAC name of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea (CID 96508404) is 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea is CC1(C)[C@H](NC(=O)Nc2ccc(Cn3cccn3)cc2)[C@@H]2CCO[C@@H]21.
What is the InChIKey of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
The InChIKey is ORKZWRCWFRIIOP-BBWFWOEESA-N. The full InChI is InChI=1S/C19H24N4O2/c1-19(2)16(15-8-11-25-17(15)19)22-18(24)21-14-6-4-13(5-7-14)12-23-10-3-9-20-23/h3-7,9-10,15-17H,8,11-12H2,1-2H3,(H2,21,22,24)/t15-,16+,17-/m0/s1.
What are the key properties of 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea?
1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea has a molecular weight of 340.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[4-(pyrazol-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 96508404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).