5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one

C22H23ClN4O — CID 167933757

IUPAC5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one
SMILESCC1(CNCc2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)CCC(=O)N1
InChIInChI=1S/C22H23ClN4O/c1-22(11-10-20(28)25-22)15-24-13-17-14-27(19-8-3-2-4-9-19)26-21(17)16-6-5-7-18(23)12-16/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,25,28)
InChIKeyZLASQPFWAKMODC-UHFFFAOYSA-N
MW394.91 g/mol
LogP3.95
Rot. Bonds6

About 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one

5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one (PubChem CID 167933757) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one
PubChem CID167933757
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC Name5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one
SMILESCC1(CNCc2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)CCC(=O)N1
InChIInChI=1S/C22H23ClN4O/c1-22(11-10-20(28)25-22)15-24-13-17-14-27(19-8-3-2-4-9-19)26-21(17)16-6-5-7-18(23)12-16/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,25,28)
InChIKeyZLASQPFWAKMODC-UHFFFAOYSA-N
XLogP3.95
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one (CID 167933757) is 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one is CC1(CNCc2cn(-c3ccccc3)nc2-c2cccc(Cl)c2)CCC(=O)N1.
What is the InChIKey of 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one?
The InChIKey is ZLASQPFWAKMODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-22(11-10-20(28)25-22)15-24-13-17-14-27(19-8-3-2-4-9-19)26-21(17)16-6-5-7-18(23)12-16/h2-9,12,14,24H,10-11,13,15H2,1H3,(H,25,28).
What are the key properties of 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one?
5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one has a molecular weight of 394.91 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]methylamino]methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 167933757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).