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

C14H16N4O5S — CID 1085720

IUPACethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc(C)c1C
InChIInChI=1S/C14H16N4O5S/c1-5-23-14(20)10-7(2)8(3)24-13(10)15-12(19)11-9(18(21)22)6-17(4)16-11/h6H,5H2,1-4H3,(H,15,19)
InChIKeyOZSDHSHUMMQUGA-UHFFFAOYSA-N
MW352.37 g/mol
LogP2.44
Rot. Bonds5

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

ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 1085720) has the molecular formula C14H16N4O5S and a molecular weight of 352.37 g/mol. Its IUPAC name is ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID1085720
Molecular FormulaC14H16N4O5S
Molecular Weight352.37 g/mol
Exact Mass352.08
IUPAC Nameethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc(C)c1C
InChIInChI=1S/C14H16N4O5S/c1-5-23-14(20)10-7(2)8(3)24-13(10)15-12(19)11-9(18(21)22)6-17(4)16-11/h6H,5H2,1-4H3,(H,15,19)
InChIKeyOZSDHSHUMMQUGA-UHFFFAOYSA-N
XLogP2.44
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 52.44
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

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
methyl 2-{[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 6466787
ethyl 2-{[(4-nitro-1H-pyrazol-1-yl)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1256349
methyl 2-[({4-nitro-1H-pyrazol-1-yl}acetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1012266
2-[[(4-Bromo-1-ethyl-3-pyrazolyl)-oxomethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester
CID 2056595
ethyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}-3-thiophenecarboxylate
CID 747857
ethyl 6-acetyl-2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 42110948
6-ethyl 3-methyl 2-(1-methyl-1H-pyrazole-3-carboxamido)-4,5-dihydrothieno[2,3-c]pyridine-3,6(7H)-dicarboxylate
CID 42110949
diethyl 3-methyl-5-(1-methyl-1H-pyrazole-5-carboxamido)thiophene-2,4-dicarboxylate
CID 995667
Dimethyl 5-[(1-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1084321
methyl 2-{[(3-carbamoyl-1-ethyl-1H-pyrazol-4-yl)carbamothioyl]amino}-5-ethylthiophene-3-carboxylate
CID 2207242

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate (CID 1085720) is ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2nn(C)cc2[N+](=O)[O-])sc(C)c1C.
What is the InChIKey of ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is OZSDHSHUMMQUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O5S/c1-5-23-14(20)10-7(2)8(3)24-13(10)15-12(19)11-9(18(21)22)6-17(4)16-11/h6H,5H2,1-4H3,(H,15,19).
What are the key properties of ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 352.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 1085720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).