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

C15H18N4O5S — CID 19577993

IUPACpropan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C
InChIInChI=1S/C15H18N4O5S/c1-7(2)24-15(21)11-8(3)9(4)25-14(11)16-13(20)12-10(19(22)23)6-18(5)17-12/h6-7H,1-5H3,(H,16,20)
InChIKeyMHRLUNHFYVUSEJ-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.82
Rot. Bonds5

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

propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate (PubChem CID 19577993) has the molecular formula C15H18N4O5S and a molecular weight of 366.40 g/mol. Its IUPAC name is propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
PubChem CID19577993
Molecular FormulaC15H18N4O5S
Molecular Weight366.40 g/mol
Exact Mass366.10
IUPAC Namepropan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate
SMILESCc1sc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C
InChIInChI=1S/C15H18N4O5S/c1-7(2)24-15(21)11-8(3)9(4)25-14(11)16-13(20)12-10(19(22)23)6-18(5)17-12/h6-7H,1-5H3,(H,16,20)
InChIKeyMHRLUNHFYVUSEJ-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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

propan-2-yl 2-[(5-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3418853
propan-2-yl 2-[(4-chloro-2-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1293111
propan-2-yl 2-[(4-chloro-3-nitrobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 3678842
2-O-ethyl 4-O-propan-2-yl 5-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19262732
2-O-ethyl 4-O-propan-2-yl 5-[(4-iodo-1-methylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19261922
3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19498171
butan-2-yl 2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19263907
1-methyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
CID 19263922
2-O-ethyl 4-O-methyl 5-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19263003
1-methyl-N-(5-methyl-1,3-thiazol-2-yl)-4-nitropyrazole-3-carboxamide
CID 844706
1-methyl-4-nitro-N-phenylpyrazole-3-carboxamide
CID 536040
propan-2-yl 5-carbamoyl-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19474812

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The IUPAC name of propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate (CID 19577993) is propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate is Cc1sc(NC(=O)c2nn(C)cc2[N+](=O)[O-])c(C(=O)OC(C)C)c1C.
What is the InChIKey of propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
The InChIKey is MHRLUNHFYVUSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O5S/c1-7(2)24-15(21)11-8(3)9(4)25-14(11)16-13(20)12-10(19(22)23)6-18(5)17-12/h6-7H,1-5H3,(H,16,20).
What are the key properties of propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate?
propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate has a molecular weight of 366.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4,5-dimethyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19577993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).