ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

C15H18BrN3O3S — CID 995662

IUPACethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C
InChIInChI=1S/C15H18BrN3O3S/c1-5-19-12(10(16)7-17-19)13(20)18-14-11(15(21)22-6-2)8(3)9(4)23-14/h7H,5-6H2,1-4H3,(H,18,20)
InChIKeyPQXPYUPMDJBLMC-UHFFFAOYSA-N
MW400.30 g/mol
LogP3.77
Rot. Bonds5

About ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 995662) has the molecular formula C15H18BrN3O3S and a molecular weight of 400.30 g/mol. Its IUPAC name is ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID995662
Molecular FormulaC15H18BrN3O3S
Molecular Weight400.30 g/mol
Exact Mass399.03
IUPAC Nameethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C
InChIInChI=1S/C15H18BrN3O3S/c1-5-19-12(10(16)7-17-19)13(20)18-14-11(15(21)22-6-2)8(3)9(4)23-14/h7H,5-6H2,1-4H3,(H,18,20)
InChIKeyPQXPYUPMDJBLMC-UHFFFAOYSA-N
XLogP3.77
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
methyl 2-{[(1-ethyl-1H-pyrazol-4-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 842132
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Thiophene-3-carboxylic acid, 4,5-dimethyl-2-[(1-methyl-4-nitro-1H-pyrazole-3-carbonyl)amino]-, ethyl ester
CID 1085720
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1311001
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester
CID 1316617
ethyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2056597
methyl 2-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 6466787
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
methyl 2-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 841818
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 995089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 995662) is ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(Br)cnn2CC)sc(C)c1C.
What is the InChIKey of ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is PQXPYUPMDJBLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3S/c1-5-19-12(10(16)7-17-19)13(20)18-14-11(15(21)22-6-2)8(3)9(4)23-14/h7H,5-6H2,1-4H3,(H,18,20).
What are the key properties of ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 400.30 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromo-1-ethylpyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 995662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).