4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one

C15H17BrN4O — CID 146145259

IUPAC4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CC(CNCc2cn[nH]c2-c2ccc(Br)cc2)CN1
InChIInChI=1S/C15H17BrN4O/c16-13-3-1-11(2-4-13)15-12(9-19-20-15)8-17-6-10-5-14(21)18-7-10/h1-4,9-10,17H,5-8H2,(H,18,21)(H,19,20)
InChIKeyLWGFHOUJVNRDOS-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.06
Rot. Bonds5

About 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one

4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 146145259) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID146145259
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one
SMILESO=C1CC(CNCc2cn[nH]c2-c2ccc(Br)cc2)CN1
InChIInChI=1S/C15H17BrN4O/c16-13-3-1-11(2-4-13)15-12(9-19-20-15)8-17-6-10-5-14(21)18-7-10/h1-4,9-10,17H,5-8H2,(H,18,21)(H,19,20)
InChIKeyLWGFHOUJVNRDOS-UHFFFAOYSA-N
XLogP2.06
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one (CID 146145259) is 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one is O=C1CC(CNCc2cn[nH]c2-c2ccc(Br)cc2)CN1.
What is the InChIKey of 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is LWGFHOUJVNRDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-13-3-1-11(2-4-13)15-12(9-19-20-15)8-17-6-10-5-14(21)18-7-10/h1-4,9-10,17H,5-8H2,(H,18,21)(H,19,20).
What are the key properties of 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one?
4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 349.23 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(4-bromophenyl)-1H-pyrazol-4-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146145259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).