1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea

C18H27FN4O — CID 171315945

IUPAC1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea
SMILESO=C(NCc1ccn(CCF)n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27FN4O/c19-2-4-23-3-1-16(22-23)11-20-17(24)21-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1,3,13-15H,2,4-12H2,(H2,20,21,24)
InChIKeyAGURZSOLJOMREJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.87
Rot. Bonds6

About 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea

1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea (PubChem CID 171315945) has the molecular formula C18H27FN4O and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea
PubChem CID171315945
Molecular FormulaC18H27FN4O
Molecular Weight334.44 g/mol
Exact Mass334.22
IUPAC Name1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea
SMILESO=C(NCc1ccn(CCF)n1)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H27FN4O/c19-2-4-23-3-1-16(22-23)11-20-17(24)21-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1,3,13-15H,2,4-12H2,(H2,20,21,24)
InChIKeyAGURZSOLJOMREJ-UHFFFAOYSA-N
XLogP2.87
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea?
The IUPAC name of 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea (CID 171315945) is 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea is O=C(NCc1ccn(CCF)n1)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea?
The InChIKey is AGURZSOLJOMREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O/c19-2-4-23-3-1-16(22-23)11-20-17(24)21-12-18-8-13-5-14(9-18)7-15(6-13)10-18/h1,3,13-15H,2,4-12H2,(H2,20,21,24).
What are the key properties of 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea?
1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea has a molecular weight of 334.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethyl)-3-[[1-(2-fluoroethyl)pyrazol-3-yl]methyl]urea is sourced from PubChem (CID 171315945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).