4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C20H18ClN5O2 — CID 56951179

IUPAC4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2nnc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18ClN5O2/c1-13-18(20(27)26(25(13)2)14-8-4-3-5-9-14)22-12-17-23-24-19(28-17)15-10-6-7-11-16(15)21/h3-11,22H,12H2,1-2H3
InChIKeyGRQYNTZDMCHMOA-UHFFFAOYSA-N
MW395.85 g/mol
LogP3.80
Rot. Bonds5

About 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 56951179) has the molecular formula C20H18ClN5O2 and a molecular weight of 395.85 g/mol. Its IUPAC name is 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID56951179
Molecular FormulaC20H18ClN5O2
Molecular Weight395.85 g/mol
Exact Mass395.11
IUPAC Name4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NCc2nnc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18ClN5O2/c1-13-18(20(27)26(25(13)2)14-8-4-3-5-9-14)22-12-17-23-24-19(28-17)15-10-6-7-11-16(15)21/h3-11,22H,12H2,1-2H3
InChIKeyGRQYNTZDMCHMOA-UHFFFAOYSA-N
XLogP3.80
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 56951179) is 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NCc2nnc(-c3ccccc3Cl)o2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is GRQYNTZDMCHMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2/c1-13-18(20(27)26(25(13)2)14-8-4-3-5-9-14)22-12-17-23-24-19(28-17)15-10-6-7-11-16(15)21/h3-11,22H,12H2,1-2H3.
What are the key properties of 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 395.85 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 56951179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).