1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

C16H27N5O2 — CID 86782118

IUPAC1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCc1nn(C)c(C)c1CCCNC(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C16H27N5O2/c1-12-14(13(2)20(3)19-12)7-6-8-17-16(23)18-11-15(22)21-9-4-5-10-21/h4-11H2,1-3H3,(H2,17,18,23)
InChIKeyMIGDQFRIMKVMQZ-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.89
Rot. Bonds6

About 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (PubChem CID 86782118) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
PubChem CID86782118
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCc1nn(C)c(C)c1CCCNC(=O)NCC(=O)N1CCCC1
InChIInChI=1S/C16H27N5O2/c1-12-14(13(2)20(3)19-12)7-6-8-17-16(23)18-11-15(22)21-9-4-5-10-21/h4-11H2,1-3H3,(H2,17,18,23)
InChIKeyMIGDQFRIMKVMQZ-UHFFFAOYSA-N
XLogP0.89
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (CID 86782118) is 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is Cc1nn(C)c(C)c1CCCNC(=O)NCC(=O)N1CCCC1.
What is the InChIKey of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The InChIKey is MIGDQFRIMKVMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-12-14(13(2)20(3)19-12)7-6-8-17-16(23)18-11-15(22)21-9-4-5-10-21/h4-11H2,1-3H3,(H2,17,18,23).
What are the key properties of 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea has a molecular weight of 321.43 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 86782118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).