1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea

C21H19FN6O3 — CID 47081318

IUPAC1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
SMILESN#Cc1cnn(-c2ccc(NC(=O)NCCc3cc(F)cc4c3OCOC4)cc2)c1N
InChIInChI=1S/C21H19FN6O3/c22-16-7-13(19-14(8-16)11-30-12-31-19)5-6-25-21(29)27-17-1-3-18(4-2-17)28-20(24)15(9-23)10-26-28/h1-4,7-8,10H,5-6,11-12,24H2,(H2,25,27,29)
InChIKeyQKYGXLGMSVXLBX-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea

1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea (PubChem CID 47081318) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea.

Molecular Properties

Compound Name1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
PubChem CID47081318
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
SMILESN#Cc1cnn(-c2ccc(NC(=O)NCCc3cc(F)cc4c3OCOC4)cc2)c1N
InChIInChI=1S/C21H19FN6O3/c22-16-7-13(19-14(8-16)11-30-12-31-19)5-6-25-21(29)27-17-1-3-18(4-2-17)28-20(24)15(9-23)10-26-28/h1-4,7-8,10H,5-6,11-12,24H2,(H2,25,27,29)
InChIKeyQKYGXLGMSVXLBX-UHFFFAOYSA-N
XLogP2.70
TPSA127.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098
N-[3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylcarbamoylamino]phenyl]propanamide
CID 47039239
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47039230
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-(3-methoxy-2-pyridinyl)urea
CID 75456111
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
CID 55665889
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841485
2-benzoyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]benzamide
CID 55841999
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-hex-5-en-3-ylurea
CID 119051038
(2S,6R)-N-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 95286089
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-1-oxidopyridin-1-ium-2-carboxamide
CID 51120020

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
The IUPAC name of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea (CID 47081318) is 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea.
What is the SMILES notation for 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
The canonical SMILES for 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea is N#Cc1cnn(-c2ccc(NC(=O)NCCc3cc(F)cc4c3OCOC4)cc2)c1N.
What is the InChIKey of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
The InChIKey is QKYGXLGMSVXLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c22-16-7-13(19-14(8-16)11-30-12-31-19)5-6-25-21(29)27-17-1-3-18(4-2-17)28-20(24)15(9-23)10-26-28/h1-4,7-8,10H,5-6,11-12,24H2,(H2,25,27,29).
What are the key properties of 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea?
1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea has a molecular weight of 422.42 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-4-cyanopyrazol-1-yl)phenyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea is sourced from PubChem (CID 47081318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).