1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea

C13H22F2N4O2 — CID 95572691

IUPAC1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(F)F)C(=O)N[C@@H](C)c1cn(C)nc1C
InChIInChI=1S/C13H22F2N4O2/c1-9(11-7-18(3)17-10(11)2)16-13(20)19(5-6-21-4)8-12(14)15/h7,9,12H,5-6,8H2,1-4H3,(H,16,20)/t9-/m0/s1
InChIKeyLSEMLRCOYIJXDS-VIFPVBQESA-N
MW304.34 g/mol
LogP1.71
Rot. Bonds7

About 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea

1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea (PubChem CID 95572691) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
PubChem CID95572691
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Name1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea
SMILESCOCCN(CC(F)F)C(=O)N[C@@H](C)c1cn(C)nc1C
InChIInChI=1S/C13H22F2N4O2/c1-9(11-7-18(3)17-10(11)2)16-13(20)19(5-6-21-4)8-12(14)15/h7,9,12H,5-6,8H2,1-4H3,(H,16,20)/t9-/m0/s1
InChIKeyLSEMLRCOYIJXDS-VIFPVBQESA-N
XLogP1.71
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea?
The IUPAC name of 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea (CID 95572691) is 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea is COCCN(CC(F)F)C(=O)N[C@@H](C)c1cn(C)nc1C.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea?
The InChIKey is LSEMLRCOYIJXDS-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-9(11-7-18(3)17-10(11)2)16-13(20)19(5-6-21-4)8-12(14)15/h7,9,12H,5-6,8H2,1-4H3,(H,16,20)/t9-/m0/s1.
What are the key properties of 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea?
1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea has a molecular weight of 304.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]-1-(2-methoxyethyl)urea is sourced from PubChem (CID 95572691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).