2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide

C27H33N3O5S — CID 96564827

IUPAC2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3ccc(OCC(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C27H33N3O5S/c1-18(2)15-34-23-9-6-21(7-10-23)25-14-26(30(29-25)22-11-12-36(32,33)17-22)28-27(31)16-35-24-8-5-19(3)20(4)13-24/h5-10,13-14,18,22H,11-12,15-17H2,1-4H3,(H,28,31)/t22-/m1/s1
InChIKeyFVMOOAMFXKIGLK-JOCHJYFZSA-N
MW511.64 g/mol
LogP4.58
Rot. Bonds9

About 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide

2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide (PubChem CID 96564827) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide
PubChem CID96564827
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Name2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide
SMILESCc1ccc(OCC(=O)Nc2cc(-c3ccc(OCC(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C
InChIInChI=1S/C27H33N3O5S/c1-18(2)15-34-23-9-6-21(7-10-23)25-14-26(30(29-25)22-11-12-36(32,33)17-22)28-27(31)16-35-24-8-5-19(3)20(4)13-24/h5-10,13-14,18,22H,11-12,15-17H2,1-4H3,(H,28,31)/t22-/m1/s1
InChIKeyFVMOOAMFXKIGLK-JOCHJYFZSA-N
XLogP4.58
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide?
The IUPAC name of 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide (CID 96564827) is 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide is Cc1ccc(OCC(=O)Nc2cc(-c3ccc(OCC(C)C)cc3)nn2[C@@H]2CCS(=O)(=O)C2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide?
The InChIKey is FVMOOAMFXKIGLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-18(2)15-34-23-9-6-21(7-10-23)25-14-26(30(29-25)22-11-12-36(32,33)17-22)28-27(31)16-35-24-8-5-19(3)20(4)13-24/h5-10,13-14,18,22H,11-12,15-17H2,1-4H3,(H,28,31)/t22-/m1/s1.
What are the key properties of 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide?
2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide has a molecular weight of 511.64 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-N-[1-[(3R)-1,1-dioxothiolan-3-yl]-3-[4-(2-methylpropoxy)phenyl]pyrazol-5-yl]acetamide is sourced from PubChem (CID 96564827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).