3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea

C22H29FN4O — CID 52989603

IUPAC3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea
SMILESCC(NC(=O)N(C)CCCC1CC(c2ccccc2)NN1)c1ccc(F)cc1
InChIInChI=1S/C22H29FN4O/c1-16(17-10-12-19(23)13-11-17)24-22(28)27(2)14-6-9-20-15-21(26-25-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,20-21,25-26H,6,9,14-15H2,1-2H3,(H,24,28)
InChIKeyRJLMUXBTZDTMQZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.92
Rot. Bonds7

About 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea

3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea (PubChem CID 52989603) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea
PubChem CID52989603
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea
SMILESCC(NC(=O)N(C)CCCC1CC(c2ccccc2)NN1)c1ccc(F)cc1
InChIInChI=1S/C22H29FN4O/c1-16(17-10-12-19(23)13-11-17)24-22(28)27(2)14-6-9-20-15-21(26-25-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,20-21,25-26H,6,9,14-15H2,1-2H3,(H,24,28)
InChIKeyRJLMUXBTZDTMQZ-UHFFFAOYSA-N
XLogP3.92
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea?
The IUPAC name of 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea (CID 52989603) is 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea.
What is the SMILES notation for 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea?
The canonical SMILES for 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea is CC(NC(=O)N(C)CCCC1CC(c2ccccc2)NN1)c1ccc(F)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea?
The InChIKey is RJLMUXBTZDTMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-16(17-10-12-19(23)13-11-17)24-22(28)27(2)14-6-9-20-15-21(26-25-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,16,20-21,25-26H,6,9,14-15H2,1-2H3,(H,24,28).
What are the key properties of 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea?
3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea has a molecular weight of 384.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)ethyl]-1-methyl-1-[3-(5-phenylpyrazolidin-3-yl)propyl]urea is sourced from PubChem (CID 52989603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).