[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate

C21H23N3O3S — CID 7651463

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1C
InChIInChI=1S/C21H23N3O3S/c1-5-17-13(2)11-18(28-17)21(26)27-12-19(25)22-20-14(3)23-24(15(20)4)16-9-7-6-8-10-16/h6-11H,5,12H2,1-4H3,(H,22,25)
InChIKeyOPOYEAHYOATGTM-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.22
Rot. Bonds6

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 7651463) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID7651463
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1C
InChIInChI=1S/C21H23N3O3S/c1-5-17-13(2)11-18(28-17)21(26)27-12-19(25)22-20-14(3)23-24(15(20)4)16-9-7-6-8-10-16/h6-11H,5,12H2,1-4H3,(H,22,25)
InChIKeyOPOYEAHYOATGTM-UHFFFAOYSA-N
XLogP4.22
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 16575237
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535804
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
(2-benzamido-2-oxoethyl) 5-ethyl-4-methylthiophene-2-carboxylate
CID 7651394
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673432
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(4-ethylphenyl)acetamide
CID 99632483
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 8850398
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2662355

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 7651463) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1C.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is OPOYEAHYOATGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-17-13(2)11-18(28-17)21(26)27-12-19(25)22-20-14(3)23-24(15(20)4)16-9-7-6-8-10-16/h6-11H,5,12H2,1-4H3,(H,22,25).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 7651463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).