3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

C16H20F2N4O2 — CID 56823699

IUPAC3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1OCC(F)F
InChIInChI=1S/C16H20F2N4O2/c1-11-4-5-13(6-14(11)24-10-15(17)18)20-16(23)21(2)8-12-7-19-22(3)9-12/h4-7,9,15H,8,10H2,1-3H3,(H,20,23)
InChIKeyRLKIDRYLQCDXNN-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.04
Rot. Bonds6

About 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea

3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (PubChem CID 56823699) has the molecular formula C16H20F2N4O2 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
PubChem CID56823699
Molecular FormulaC16H20F2N4O2
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
SMILESCc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1OCC(F)F
InChIInChI=1S/C16H20F2N4O2/c1-11-4-5-13(6-14(11)24-10-15(17)18)20-16(23)21(2)8-12-7-19-22(3)9-12/h4-7,9,15H,8,10H2,1-3H3,(H,20,23)
InChIKeyRLKIDRYLQCDXNN-UHFFFAOYSA-N
XLogP3.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The IUPAC name of 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea (CID 56823699) is 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is Cc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1OCC(F)F.
What is the InChIKey of 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
The InChIKey is RLKIDRYLQCDXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O2/c1-11-4-5-13(6-14(11)24-10-15(17)18)20-16(23)21(2)8-12-7-19-22(3)9-12/h4-7,9,15H,8,10H2,1-3H3,(H,20,23).
What are the key properties of 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea?
3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea has a molecular weight of 338.36 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,2-difluoroethoxy)-4-methylphenyl]-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 56823699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).