dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate

C13H12N4O7S — CID 19479533

IUPACdimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2[nH]ncc2[N+](=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C13H12N4O7S/c1-5-7(12(19)23-2)11(25-9(5)13(20)24-3)15-10(18)8-6(17(21)22)4-14-16-8/h4H,1-3H3,(H,14,16)(H,15,18)
InChIKeyCWKAEWUCRAVRKF-UHFFFAOYSA-N
MW368.33 g/mol
LogP1.51
Rot. Bonds5

About dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 19479533) has the molecular formula C13H12N4O7S and a molecular weight of 368.33 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
PubChem CID19479533
Molecular FormulaC13H12N4O7S
Molecular Weight368.33 g/mol
Exact Mass368.04
IUPAC Namedimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2[nH]ncc2[N+](=O)[O-])c(C(=O)OC)c1C
InChIInChI=1S/C13H12N4O7S/c1-5-7(12(19)23-2)11(25-9(5)13(20)24-3)15-10(18)8-6(17(21)22)4-14-16-8/h4H,1-3H3,(H,14,16)(H,15,18)
InChIKeyCWKAEWUCRAVRKF-UHFFFAOYSA-N
XLogP1.51
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-ethyl 4-O-propan-2-yl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19479531
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-3-carboxylate
CID 19479541
dimethyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478345
dimethyl 5-[(1-ethyl-4-nitropyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19476349
2-O-ethyl 4-O-methyl 5-[(3-methoxy-4-nitro-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19510937
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
2-O-ethyl 4-O-propyl 5-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19511252
dimethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 3332536
dimethyl 3-methyl-5-(pyridine-3-carbonylamino)thiophene-2,4-dicarboxylate
CID 896695
methyl 5-[(4-methoxyphenyl)carbamoyl]-4-methyl-2-[(4-methyl-3-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 17379303
methyl 4-carbamoyl-3-methyl-5-[(4-nitrobenzoyl)amino]thiophene-2-carboxylate
CID 44918659

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate (CID 19479533) is dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2[nH]ncc2[N+](=O)[O-])c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is CWKAEWUCRAVRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O7S/c1-5-7(12(19)23-2)11(25-9(5)13(20)24-3)15-10(18)8-6(17(21)22)4-14-16-8/h4H,1-3H3,(H,14,16)(H,15,18).
What are the key properties of dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 368.33 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[(4-nitro-1H-pyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19479533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).