1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea

C17H20BrN5O2 — CID 166627924

IUPAC1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea
SMILESCC(C)n1cc(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)cn1
InChIInChI=1S/C17H20BrN5O2/c1-11(2)23-10-14(9-19-23)22-8-7-15(16(22)24)21-17(25)20-13-5-3-12(18)4-6-13/h3-6,9-11,15H,7-8H2,1-2H3,(H2,20,21,25)
InChIKeyASUWNSGIEYSCMQ-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea

1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea (PubChem CID 166627924) has the molecular formula C17H20BrN5O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea
PubChem CID166627924
Molecular FormulaC17H20BrN5O2
Molecular Weight406.28 g/mol
Exact Mass405.08
IUPAC Name1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea
SMILESCC(C)n1cc(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)cn1
InChIInChI=1S/C17H20BrN5O2/c1-11(2)23-10-14(9-19-23)22-8-7-15(16(22)24)21-17(25)20-13-5-3-12(18)4-6-13/h3-6,9-11,15H,7-8H2,1-2H3,(H2,20,21,25)
InChIKeyASUWNSGIEYSCMQ-UHFFFAOYSA-N
XLogP3.15
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.15
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-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea (CID 166627924) is 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea is CC(C)n1cc(N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)cn1.
What is the InChIKey of 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea?
The InChIKey is ASUWNSGIEYSCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O2/c1-11(2)23-10-14(9-19-23)22-8-7-15(16(22)24)21-17(25)20-13-5-3-12(18)4-6-13/h3-6,9-11,15H,7-8H2,1-2H3,(H2,20,21,25).
What are the key properties of 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea?
1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea has a molecular weight of 406.28 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[2-oxo-1-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 166627924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).