1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea

C14H17FN4O — CID 47164271

IUPAC1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCC(NC(=O)NCc1ccnn1C)c1ccccc1F
InChIInChI=1S/C14H17FN4O/c1-10(12-5-3-4-6-13(12)15)18-14(20)16-9-11-7-8-17-19(11)2/h3-8,10H,9H2,1-2H3,(H2,16,18,20)
InChIKeyKNKDDBVJPSBGAR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.12
Rot. Bonds4

About 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea

1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea (PubChem CID 47164271) has the molecular formula C14H17FN4O and a molecular weight of 276.31 g/mol. Its IUPAC name is 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
PubChem CID47164271
Molecular FormulaC14H17FN4O
Molecular Weight276.31 g/mol
Exact Mass276.14
IUPAC Name1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea
SMILESCC(NC(=O)NCc1ccnn1C)c1ccccc1F
InChIInChI=1S/C14H17FN4O/c1-10(12-5-3-4-6-13(12)15)18-14(20)16-9-11-7-8-17-19(11)2/h3-8,10H,9H2,1-2H3,(H2,16,18,20)
InChIKeyKNKDDBVJPSBGAR-UHFFFAOYSA-N
XLogP2.12
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea (CID 47164271) is 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea is CC(NC(=O)NCc1ccnn1C)c1ccccc1F.
What is the InChIKey of 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
The InChIKey is KNKDDBVJPSBGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O/c1-10(12-5-3-4-6-13(12)15)18-14(20)16-9-11-7-8-17-19(11)2/h3-8,10H,9H2,1-2H3,(H2,16,18,20).
What are the key properties of 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea?
1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea has a molecular weight of 276.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluorophenyl)ethyl]-3-[(2-methylpyrazol-3-yl)methyl]urea is sourced from PubChem (CID 47164271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).