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

C19H18N4O5S — CID 1282948

IUPACmethyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C19H18N4O5S/c1-11-12(2)29-18(16(11)19(25)28-3)20-17(24)14-9-15(23(26)27)21-22(14)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,20,24)
InChIKeyBRTFREMNCHBMJP-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.56
Rot. Bonds6

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

methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 1282948) has the molecular formula C19H18N4O5S and a molecular weight of 414.44 g/mol. Its IUPAC name is methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID1282948
Molecular FormulaC19H18N4O5S
Molecular Weight414.44 g/mol
Exact Mass414.10
IUPAC Namemethyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc(C)c1C
InChIInChI=1S/C19H18N4O5S/c1-11-12(2)29-18(16(11)19(25)28-3)20-17(24)14-9-15(23(26)27)21-22(14)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,20,24)
InChIKeyBRTFREMNCHBMJP-UHFFFAOYSA-N
XLogP3.56
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.56
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

1-benzyl-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-nitropyrazole-5-carboxamide
CID 1012136
1-benzyl-N-(3,4-dichlorophenyl)-3-nitropyrazole-5-carboxamide
CID 22330338
ethyl 4,5-dimethyl-2-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]thiophene-3-carboxylate
CID 19568239
methyl 4,5-dimethyl-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 43981345
methyl 4,5-dimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 705597
2-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500135
1-[(3-chlorophenyl)methyl]-3-nitropyrazole-5-carboxylic acid
CID 53396775
methyl 4,5-dimethyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 4766608
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
4-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-[[1-[(4-methoxyphenyl)methyl]-3-nitropyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]pyrazole-5-carbonyl]amino]butanoic acid
CID 70896362
methyl 2-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 41006324
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate (CID 1282948) is methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)sc(C)c1C.
What is the InChIKey of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BRTFREMNCHBMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S/c1-11-12(2)29-18(16(11)19(25)28-3)20-17(24)14-9-15(23(26)27)21-22(14)10-13-7-5-4-6-8-13/h4-9H,10H2,1-3H3,(H,20,24).
What are the key properties of methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-benzyl-3-nitropyrazole-5-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 1282948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).