ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate

C21H23N3O3S — CID 2086975

IUPACethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C
InChIInChI=1S/C21H23N3O3S/c1-5-27-21(26)19-13(2)11-17(28-19)22-20(25)18-14(3)23-24(15(18)4)12-16-9-7-6-8-10-16/h6-11H,5,12H2,1-4H3,(H,22,25)
InChIKeySDWBZYNOXKCQIP-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.35
Rot. Bonds6

About ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate

ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 2086975) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID2086975
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Nameethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C
InChIInChI=1S/C21H23N3O3S/c1-5-27-21(26)19-13(2)11-17(28-19)22-20(25)18-14(3)23-24(15(18)4)12-16-9-7-6-8-10-16/h6-11H,5,12H2,1-4H3,(H,22,25)
InChIKeySDWBZYNOXKCQIP-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethyl 4-isopropyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001206
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
(2-Amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 2503368
ethyl 3,5-dimethyl-1-{4-[(2-thienylcarbonyl)amino]phenyl}-1H-pyrazole-4-carboxylate
CID 2740651
ethyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 996760
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
methyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 1229825
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
Ethyl 4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
CID 57698147
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate (CID 2086975) is ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2c(C)nn(Cc3ccccc3)c2C)cc1C.
What is the InChIKey of ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is SDWBZYNOXKCQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-5-27-21(26)19-13(2)11-17(28-19)22-20(25)18-14(3)23-24(15(18)4)12-16-9-7-6-8-10-16/h6-11H,5,12H2,1-4H3,(H,22,25).
What are the key properties of ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1-benzyl-3,5-dimethylpyrazole-4-carbonyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2086975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).