propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C21H20BrClN4O5S — CID 19274411

IUPACpropan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1C(=O)OC(C)C
InChIInChI=1S/C21H20BrClN4O5S/c1-10(2)32-21(30)16-11(3)17(18(24)28)33-20(16)25-19(29)14-6-7-27(26-14)9-31-15-5-4-12(23)8-13(15)22/h4-8,10H,9H2,1-3H3,(H2,24,28)(H,25,29)
InChIKeyJGXXGARHLJZRAJ-UHFFFAOYSA-N
MW555.84 g/mol
LogP4.62
Rot. Bonds8

About propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19274411) has the molecular formula C21H20BrClN4O5S and a molecular weight of 555.84 g/mol. Its IUPAC name is propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19274411
Molecular FormulaC21H20BrClN4O5S
Molecular Weight555.84 g/mol
Exact Mass554.00
IUPAC Namepropan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1C(=O)OC(C)C
InChIInChI=1S/C21H20BrClN4O5S/c1-10(2)32-21(30)16-11(3)17(18(24)28)33-20(16)25-19(29)14-6-7-27(26-14)9-31-15-5-4-12(23)8-13(15)22/h4-8,10H,9H2,1-3H3,(H2,24,28)(H,25,29)
InChIKeyJGXXGARHLJZRAJ-UHFFFAOYSA-N
XLogP4.62
TPSA125.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.84
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-carbamoyl-2-[[1-[(2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19265153
propyl 5-carbamoyl-2-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19275578
ethyl 2-[[1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19270195
propyl 5-carbamoyl-2-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19272791
1-[(2-bromo-4-chlorophenoxy)methyl]-N-pyridin-4-ylpyrazole-3-carboxamide
CID 19274382
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-fluoro-4-methylphenyl)pyrazole-3-carboxamide
CID 4865633
propyl 2-[[1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19274709
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19274455
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[1-(2-ethylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 19274585
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19274429
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3-hydroxyphenyl)pyrazole-3-carboxamide
CID 19274639
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazole-3-carboxamide
CID 19274630

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19274411) is propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)c2ccn(COc3ccc(Cl)cc3Br)n2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is JGXXGARHLJZRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O5S/c1-10(2)32-21(30)16-11(3)17(18(24)28)33-20(16)25-19(29)14-6-7-27(26-14)9-31-15-5-4-12(23)8-13(15)22/h4-8,10H,9H2,1-3H3,(H2,24,28)(H,25,29).
What are the key properties of propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 555.84 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19274411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).