1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea

C13H14F2N4O — CID 78834721

IUPAC1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCC(NC(=O)Nc1ccn(C)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O/c1-8(9-3-4-10(14)11(15)7-9)16-13(20)17-12-5-6-19(2)18-12/h3-8H,1-2H3,(H2,16,17,18,20)
InChIKeyXFNZMJVDNJIXPB-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.58
Rot. Bonds3

About 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea

1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea (PubChem CID 78834721) has the molecular formula C13H14F2N4O and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea
PubChem CID78834721
Molecular FormulaC13H14F2N4O
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea
SMILESCC(NC(=O)Nc1ccn(C)n1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2N4O/c1-8(9-3-4-10(14)11(15)7-9)16-13(20)17-12-5-6-19(2)18-12/h3-8H,1-2H3,(H2,16,17,18,20)
InChIKeyXFNZMJVDNJIXPB-UHFFFAOYSA-N
XLogP2.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3,4-difluorophenyl)-1-hydroxypropan-2-yl]-3-(1-methylpyrazol-3-yl)urea
CID 111750934
1-(3,5-difluorophenyl)-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47033191
1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-(1-methylpyrazol-3-yl)urea
CID 95336400
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 27869518
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(2-methylpropyl)urea
CID 51650211
(2R)-2-[(1-methylpyrazol-3-yl)carbamoylamino]-2-phenylacetic acid
CID 61206380
N-[1-(3,4-difluorophenyl)ethyl]-1-methylpyrazole-4-carboxamide
CID 18112634
(2R)-2-(4-chlorophenyl)-3-methyl-N-(1-methylpyrazol-3-yl)butanamide
CID 25438052
1-[1-(3,4-difluorophenyl)ethyl]-3-(4-propylphenyl)urea
CID 112825000
1-[1-(3,4-difluorophenyl)ethyl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 47033453
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
1-[3-(difluoromethoxy)phenyl]-3-[1-(3,4-difluorophenyl)ethyl]urea
CID 47039459

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea (CID 78834721) is 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea is CC(NC(=O)Nc1ccn(C)n1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?
The InChIKey is XFNZMJVDNJIXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O/c1-8(9-3-4-10(14)11(15)7-9)16-13(20)17-12-5-6-19(2)18-12/h3-8H,1-2H3,(H2,16,17,18,20).
What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea?
1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea has a molecular weight of 280.28 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-(1-methylpyrazol-3-yl)urea is sourced from PubChem (CID 78834721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).