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

C21H20ClN3O2 — CID 78836067

IUPAC3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CCOC1=O
InChIInChI=1S/C21H20ClN3O2/c1-24(19-11-12-27-21(19)26)13-16-14-25(18-5-3-2-4-6-18)23-20(16)15-7-9-17(22)10-8-15/h2-10,14,19H,11-13H2,1H3
InChIKeyKGXOJSBZNKUOGY-UHFFFAOYSA-N
MW381.86 g/mol
LogP3.94
Rot. Bonds5

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

3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one (PubChem CID 78836067) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one.

Molecular Properties

Compound Name3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one
PubChem CID78836067
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CCOC1=O
InChIInChI=1S/C21H20ClN3O2/c1-24(19-11-12-27-21(19)26)13-16-14-25(18-5-3-2-4-6-18)23-20(16)15-7-9-17(22)10-8-15/h2-10,14,19H,11-13H2,1H3
InChIKeyKGXOJSBZNKUOGY-UHFFFAOYSA-N
XLogP3.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 112840561
(3S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 39996038
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
CID 67048003
CID 67048003
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbenzamide
CID 18205415
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-4-(tetrazol-1-yl)benzamide
CID 29465073
4-acetamido-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbenzamide
CID 39736620
3-amino-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylpyrazine-2-carboxamide
CID 29465075
1-[2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]acetyl]pyrrolidin-2-one
CID 9452071
(1R,2S,4S)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98443190

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one?
The IUPAC name of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one (CID 78836067) is 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one.
What is the SMILES notation for 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one?
The canonical SMILES for 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one is CN(Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)C1CCOC1=O.
What is the InChIKey of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one?
The InChIKey is KGXOJSBZNKUOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-24(19-11-12-27-21(19)26)13-16-14-25(18-5-3-2-4-6-18)23-20(16)15-7-9-17(22)10-8-15/h2-10,14,19H,11-13H2,1H3.
What are the key properties of 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one?
3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one has a molecular weight of 381.86 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl-methylamino]oxolan-2-one is sourced from PubChem (CID 78836067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).