methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate

C23H21ClN4O5S — CID 71728069

IUPACmethyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Cl
InChIInChI=1S/C23H21ClN4O5S/c1-13(2)16-10-5-6-11-17(16)28-20(18(24)19(27-28)23(29)32-3)22-26-25-21(33-22)14-8-7-9-15(12-14)34(4,30)31/h5-13H,1-4H3
InChIKeyCOSUUZGCMARRIX-UHFFFAOYSA-N
MW500.96 g/mol
LogP4.56
Rot. Bonds6

About methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate

methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (PubChem CID 71728069) has the molecular formula C23H21ClN4O5S and a molecular weight of 500.96 g/mol. Its IUPAC name is methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
PubChem CID71728069
Molecular FormulaC23H21ClN4O5S
Molecular Weight500.96 g/mol
Exact Mass500.09
IUPAC Namemethyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Cl
InChIInChI=1S/C23H21ClN4O5S/c1-13(2)16-10-5-6-11-17(16)28-20(18(24)19(27-28)23(29)32-3)22-26-25-21(33-22)14-8-7-9-15(12-14)34(4,30)31/h5-13H,1-4H3
InChIKeyCOSUUZGCMARRIX-UHFFFAOYSA-N
XLogP4.56
TPSA117.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.96
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate (CID 71728069) is methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2C(C)C)c(-c2nnc(-c3cccc(S(C)(=O)=O)c3)o2)c1Cl.
What is the InChIKey of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
The InChIKey is COSUUZGCMARRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O5S/c1-13(2)16-10-5-6-11-17(16)28-20(18(24)19(27-28)23(29)32-3)22-26-25-21(33-22)14-8-7-9-15(12-14)34(4,30)31/h5-13H,1-4H3.
What are the key properties of methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate?
methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate has a molecular weight of 500.96 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-1-(2-propan-2-ylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 71728069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).