3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C17H22FN5O2 — CID 56801110

IUPAC3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C17H22FN5O2/c1-21(11-13-10-19-22(2)12-13)17(24)20-14-3-4-16(15(18)9-14)23-5-7-25-8-6-23/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,24)
InChIKeyVULNSCNJBOBYKU-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.06
Rot. Bonds4

About 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 56801110) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID56801110
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCN(Cc1cnn(C)c1)C(=O)Nc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C17H22FN5O2/c1-21(11-13-10-19-22(2)12-13)17(24)20-14-3-4-16(15(18)9-14)23-5-7-25-8-6-23/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,24)
InChIKeyVULNSCNJBOBYKU-UHFFFAOYSA-N
XLogP2.06
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 56801110) is 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is CN(Cc1cnn(C)c1)C(=O)Nc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is VULNSCNJBOBYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-21(11-13-10-19-22(2)12-13)17(24)20-14-3-4-16(15(18)9-14)23-5-7-25-8-6-23/h3-4,9-10,12H,5-8,11H2,1-2H3,(H,20,24).
What are the key properties of 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 347.39 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-morpholin-4-ylphenyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 56801110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).