[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate

C22H23N5O6S — CID 146669068

IUPAC[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(C4=NOCC4)c3C)cnn2C)n(C)n1
InChIInChI=1S/C22H23N5O6S/c1-12-10-17(26(3)24-12)22(29)33-21-15(11-23-27(21)4)20(28)14-6-7-18(34(5,30)31)19(13(14)2)16-8-9-32-25-16/h6-7,10-11H,8-9H2,1-5H3
InChIKeyQPWNMKYTBNPISJ-UHFFFAOYSA-N
MW485.52 g/mol
LogP1.75
Rot. Bonds6

About [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate

[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate (PubChem CID 146669068) has the molecular formula C22H23N5O6S and a molecular weight of 485.52 g/mol. Its IUPAC name is [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate
PubChem CID146669068
Molecular FormulaC22H23N5O6S
Molecular Weight485.52 g/mol
Exact Mass485.14
IUPAC Name[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(C4=NOCC4)c3C)cnn2C)n(C)n1
InChIInChI=1S/C22H23N5O6S/c1-12-10-17(26(3)24-12)22(29)33-21-15(11-23-27(21)4)20(28)14-6-7-18(34(5,30)31)19(13(14)2)16-8-9-32-25-16/h6-7,10-11H,8-9H2,1-5H3
InChIKeyQPWNMKYTBNPISJ-UHFFFAOYSA-N
XLogP1.75
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate (CID 146669068) is [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate is Cc1cc(C(=O)Oc2c(C(=O)c3ccc(S(C)(=O)=O)c(C4=NOCC4)c3C)cnn2C)n(C)n1.
What is the InChIKey of [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate?
The InChIKey is QPWNMKYTBNPISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O6S/c1-12-10-17(26(3)24-12)22(29)33-21-15(11-23-27(21)4)20(28)14-6-7-18(34(5,30)31)19(13(14)2)16-8-9-32-25-16/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate?
[4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4,5-dihydro-1,2-oxazol-3-yl)-2-methyl-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 2,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 146669068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).