propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C20H23BrN6O4S — CID 19264216

IUPACpropyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)sc(C(N)=O)c1C
InChIInChI=1S/C20H23BrN6O4S/c1-5-8-31-20(30)14-10(2)16(17(22)28)32-19(14)23-18(29)13-6-7-26(25-13)9-27-12(4)15(21)11(3)24-27/h6-7H,5,8-9H2,1-4H3,(H2,22,28)(H,23,29)
InChIKeyUQXYZEROFHZEMR-UHFFFAOYSA-N
MW523.41 g/mol
LogP3.25
Rot. Bonds8

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

propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19264216) has the molecular formula C20H23BrN6O4S and a molecular weight of 523.41 g/mol. Its IUPAC name is propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19264216
Molecular FormulaC20H23BrN6O4S
Molecular Weight523.41 g/mol
Exact Mass522.07
IUPAC Namepropyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)sc(C(N)=O)c1C
InChIInChI=1S/C20H23BrN6O4S/c1-5-8-31-20(30)14-10(2)16(17(22)28)32-19(14)23-18(29)13-6-7-26(25-13)9-27-12(4)15(21)11(3)24-27/h6-7H,5,8-9H2,1-4H3,(H2,22,28)(H,23,29)
InChIKeyUQXYZEROFHZEMR-UHFFFAOYSA-N
XLogP3.25
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-acetyl-2-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19271996
ethyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19264197
propyl 5-carbamoyl-2-[[1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19272791
ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19271701
1-[3-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470600
propyl 5-carbamoyl-2-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19275578
propyl 5-carbamoyl-2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-4-methylthiophene-3-carboxylate
CID 19279603
ethyl 5-acetyl-2-[[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19264824
propyl 5-carbamoyl-2-[[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19525159
ethyl 2-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19559910
2-O-ethyl 4-O-propyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559905
propyl 5-carbamoyl-2-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19448375

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19264216) is propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2ccn(Cn3nc(C)c(Br)c3C)n2)sc(C(N)=O)c1C.
What is the InChIKey of propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is UQXYZEROFHZEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN6O4S/c1-5-8-31-20(30)14-10(2)16(17(22)28)32-19(14)23-18(29)13-6-7-26(25-13)9-27-12(4)15(21)11(3)24-27/h6-7H,5,8-9H2,1-4H3,(H2,22,28)(H,23,29).
What are the key properties of propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 523.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19264216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).