1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea

C16H18BrN5O2 — CID 166627363

IUPAC1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCc1nn(C)cc1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H18BrN5O2/c1-10-14(9-21(2)20-10)22-8-7-13(15(22)23)19-16(24)18-12-5-3-11(17)4-6-12/h3-6,9,13H,7-8H2,1-2H3,(H2,18,19,24)
InChIKeyWPOPBEUSMAIIMY-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.42
Rot. Bonds3

About 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea

1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 166627363) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
PubChem CID166627363
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Name1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCc1nn(C)cc1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O
InChIInChI=1S/C16H18BrN5O2/c1-10-14(9-21(2)20-10)22-8-7-13(15(22)23)19-16(24)18-12-5-3-11(17)4-6-12/h3-6,9,13H,7-8H2,1-2H3,(H2,18,19,24)
InChIKeyWPOPBEUSMAIIMY-UHFFFAOYSA-N
XLogP2.42
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea (CID 166627363) is 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea is Cc1nn(C)cc1N1CCC(NC(=O)Nc2ccc(Br)cc2)C1=O.
What is the InChIKey of 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is WPOPBEUSMAIIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-10-14(9-21(2)20-10)22-8-7-13(15(22)23)19-16(24)18-12-5-3-11(17)4-6-12/h3-6,9,13H,7-8H2,1-2H3,(H2,18,19,24).
What are the key properties of 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 392.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 166627363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).