N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide

C23H25N3O2S2 — CID 24667503

IUPACN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)COc3ccccc3C3SCCS3)c2C)cc1
InChIInChI=1S/C23H25N3O2S2/c1-15-8-10-18(11-9-15)26-17(3)22(16(2)25-26)24-21(27)14-28-20-7-5-4-6-19(20)23-29-12-13-30-23/h4-11,23H,12-14H2,1-3H3,(H,24,27)
InChIKeyMIZCPCQRMCZQHX-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.29
Rot. Bonds6

About N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide

N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide (PubChem CID 24667503) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
PubChem CID24667503
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC NameN-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)COc3ccccc3C3SCCS3)c2C)cc1
InChIInChI=1S/C23H25N3O2S2/c1-15-8-10-18(11-9-15)26-17(3)22(16(2)25-26)24-21(27)14-28-20-7-5-4-6-19(20)23-29-12-13-30-23/h4-11,23H,12-14H2,1-3H3,(H,24,27)
InChIKeyMIZCPCQRMCZQHX-UHFFFAOYSA-N
XLogP5.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6213468
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139544
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 24686288
2-(4-cyanophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 4882122
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 7840332
2-(2-cyanophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 7433470
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918599
2-phenoxy-N-(2-(p-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 5080073
N-{[1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-2-(2-methylphenoxy)acetamide
CID 137966911
2-(3-chloro-4-fluorophenoxy)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
CID 7432948
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-(2-fluorophenoxy)acetamide
CID 7433994
N-(2-(4-fluorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-(o-tolyloxy)acetamide
CID 7484198

Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide (CID 24667503) is N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)COc3ccccc3C3SCCS3)c2C)cc1.
What is the InChIKey of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
The InChIKey is MIZCPCQRMCZQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-15-8-10-18(11-9-15)26-17(3)22(16(2)25-26)24-21(27)14-28-20-7-5-4-6-19(20)23-29-12-13-30-23/h4-11,23H,12-14H2,1-3H3,(H,24,27).
What are the key properties of N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide?
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide has a molecular weight of 439.61 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-[2-(1,3-dithiolan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 24667503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).