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

C15H18N4O5S — CID 19480685

IUPACethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)sc(C)c1C
InChIInChI=1S/C15H18N4O5S/c1-6-24-15(21)10-7(2)9(4)25-14(10)16-13(20)12-11(19(22)23)8(3)17-18(12)5/h6H2,1-5H3,(H,16,20)
InChIKeyDQFXIQUJWZDIOR-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.74
Rot. Bonds5

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

ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 19480685) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID19480685
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Nameethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)sc(C)c1C
InChIInChI=1S/C15H18N4O5S/c1-6-24-15(21)10-7(2)9(4)25-14(10)16-13(20)12-11(19(22)23)8(3)17-18(12)5/h6H2,1-5H3,(H,16,20)
InChIKeyDQFXIQUJWZDIOR-UHFFFAOYSA-N
XLogP2.74
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-O-methyl 4-O-propyl 5-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19480665
ethyl 2-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 2978433
ethyl 4,5-dimethyl-2-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19522163
ethyl 4,5-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-3-carboxylate
CID 2165807
ethyl 4,5-dimethyl-2-[(1-methylimidazole-4-carbonyl)amino]thiophene-3-carboxylate
CID 103859661
ethyl 5-carbamoyl-2-[3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoylamino]-4-methylthiophene-3-carboxylate
CID 19557750
ethyl 5-acetyl-2-[[(2R)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoyl]amino]-4-methylthiophene-3-carboxylate
CID 27151226
ethyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1256694
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766
ethyl 2-(2-ethylbutanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4583050
ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239
ethyl 2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 17248983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 19480685) is ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is DQFXIQUJWZDIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-6-24-15(21)10-7(2)9(4)25-14(10)16-13(20)12-11(19(22)23)8(3)17-18(12)5/h6H2,1-5H3,(H,16,20).
What are the key properties of ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,3-dimethyl-4-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 19480685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).