propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

C23H24BrClN4O5S — CID 19274709

IUPACpropyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H24BrClN4O5S/c1-5-10-33-23(32)18-13(2)19(22(31)28(3)4)35-21(18)26-20(30)16-8-9-29(27-16)12-34-17-7-6-14(24)11-15(17)25/h6-9,11H,5,10,12H2,1-4H3,(H,26,30)
InChIKeyULOHTDOUYMKRAX-UHFFFAOYSA-N
MW583.89 g/mol
LogP5.23
Rot. Bonds9

About propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate

propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (PubChem CID 19274709) has the molecular formula C23H24BrClN4O5S and a molecular weight of 583.89 g/mol. Its IUPAC name is propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
PubChem CID19274709
Molecular FormulaC23H24BrClN4O5S
Molecular Weight583.89 g/mol
Exact Mass582.03
IUPAC Namepropyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C23H24BrClN4O5S/c1-5-10-33-23(32)18-13(2)19(22(31)28(3)4)35-21(18)26-20(30)16-8-9-29(27-16)12-34-17-7-6-14(24)11-15(17)25/h6-9,11H,5,10,12H2,1-4H3,(H,26,30)
InChIKeyULOHTDOUYMKRAX-UHFFFAOYSA-N
XLogP5.23
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.89
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-[[1-[(3-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19276466
propyl 5-carbamoyl-2-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19275578
propyl 5-carbamoyl-2-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19272791
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
1-[(4-bromo-2-chlorophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274760
1-[(4-bromo-2-chlorophenoxy)methyl]-N-ethylpyrazole-3-carboxamide
CID 19274911
2-O-ethyl 4-O-propyl 3-methyl-5-[[1-[(2-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19273992
1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbohydrazide
CID 7017684
propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19274411
dimethyl 5-[[1-[(4-bromophenoxy)methyl]pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19272302
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(3-ethoxypropyl)pyrazole-3-carboxamide
CID 19274914
methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19265153

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate (CID 19274709) is propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccn(COc3ccc(Br)cc3Cl)n2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
The InChIKey is ULOHTDOUYMKRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O5S/c1-5-10-33-23(32)18-13(2)19(22(31)28(3)4)35-21(18)26-20(30)16-8-9-29(27-16)12-34-17-7-6-14(24)11-15(17)25/h6-9,11H,5,10,12H2,1-4H3,(H,26,30).
What are the key properties of propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate?
propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate has a molecular weight of 583.89 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19274709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).