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

C13H16N4O3S — CID 64526093

IUPACethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(N)n[nH]2)sc(C)c1C
InChIInChI=1S/C13H16N4O3S/c1-4-20-13(19)10-6(2)7(3)21-12(10)15-11(18)8-5-9(14)17-16-8/h5H,4H2,1-3H3,(H,15,18)(H3,14,16,17)
InChIKeyQIDUJLJNIYCBCL-UHFFFAOYSA-N
MW308.36 g/mol
LogP2.10
Rot. Bonds4

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

ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 64526093) has the molecular formula C13H16N4O3S and a molecular weight of 308.36 g/mol. Its IUPAC name is ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID64526093
Molecular FormulaC13H16N4O3S
Molecular Weight308.36 g/mol
Exact Mass308.09
IUPAC Nameethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(N)n[nH]2)sc(C)c1C
InChIInChI=1S/C13H16N4O3S/c1-4-20-13(19)10-6(2)7(3)21-12(10)15-11(18)8-5-9(14)17-16-8/h5H,4H2,1-3H3,(H,15,18)(H3,14,16,17)
InChIKeyQIDUJLJNIYCBCL-UHFFFAOYSA-N
XLogP2.10
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3,5-diamino-1H-pyrazol-4-yl)diazenyl]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 139235950
ethyl 4,5-dimethyl-2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)thiophene-3-carboxylate
CID 4766696
methyl 4-ethyl-5-methyl-2-({[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-3-thiophenecarboxylate
CID 5113356
Ethyl 4,5-dimethyl-2-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19267629
diethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19508113
ethyl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508121
propan-2-yl 2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508123
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19508131
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19508132
ethyl 5-acetyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19508133
dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19508134
propyl 5-carbamoyl-4-methyl-2-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19508140

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 64526093) is ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(N)n[nH]2)sc(C)c1C.
What is the InChIKey of ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QIDUJLJNIYCBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S/c1-4-20-13(19)10-6(2)7(3)21-12(10)15-11(18)8-5-9(14)17-16-8/h5H,4H2,1-3H3,(H,15,18)(H3,14,16,17).
What are the key properties of ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 308.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 64526093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).