ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

C17H17BrN6O4S — CID 19271701

IUPACethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)sc(C(N)=O)c1C
InChIInChI=1S/C17H17BrN6O4S/c1-3-28-17(27)12-9(2)13(14(19)25)29-16(12)21-15(26)11-4-5-23(22-11)8-24-7-10(18)6-20-24/h4-7H,3,8H2,1-2H3,(H2,19,25)(H,21,26)
InChIKeyJORDVYZLHVEBSZ-UHFFFAOYSA-N
MW481.33 g/mol
LogP2.25
Rot. Bonds7

About ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate

ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (PubChem CID 19271701) has the molecular formula C17H17BrN6O4S and a molecular weight of 481.33 g/mol. Its IUPAC name is ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
PubChem CID19271701
Molecular FormulaC17H17BrN6O4S
Molecular Weight481.33 g/mol
Exact Mass480.02
IUPAC Nameethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)sc(C(N)=O)c1C
InChIInChI=1S/C17H17BrN6O4S/c1-3-28-17(27)12-9(2)13(14(19)25)29-16(12)21-15(26)11-4-5-23(22-11)8-24-7-10(18)6-20-24/h4-7H,3,8H2,1-2H3,(H2,19,25)(H,21,26)
InChIKeyJORDVYZLHVEBSZ-UHFFFAOYSA-N
XLogP2.25
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

propyl 2-[[1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19264216
2-O-ethyl 4-O-propan-2-yl 3-methyl-5-[[1-(pyrazol-1-ylmethyl)pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19264515
ethyl 5-acetyl-2-[[1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-4-methylthiophene-3-carboxylate
CID 19271996
ethyl 5-acetyl-4-methyl-2-[(1-methylpyrazole-3-carbonyl)amino]thiophene-3-carboxylate
CID 19262460
ethyl 5-acetyl-4-methyl-2-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19268965
1-[(4-bromopyrazol-1-yl)methyl]-N-butan-2-ylpyrazole-3-carboxamide
CID 19271750
ethyl 5-acetyl-2-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19524546
propyl 2-[[3-(4-bromopyrazol-1-yl)-2-methylpropanoyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19564622
1-[(4-bromopyrazol-1-yl)methyl]-N-ethylpyrazole-3-carboxamide
CID 19271904
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
2-O-ethyl 4-O-methyl 3-methyl-5-[(1-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19262458
1-[(4-bromopyrazol-1-yl)methyl]-N-(1-ethyl-5-methylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19271850

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate (CID 19271701) is ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccn(Cn3cc(Br)cn3)n2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
The InChIKey is JORDVYZLHVEBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN6O4S/c1-3-28-17(27)12-9(2)13(14(19)25)29-16(12)21-15(26)11-4-5-23(22-11)8-24-7-10(18)6-20-24/h4-7H,3,8H2,1-2H3,(H2,19,25)(H,21,26).
What are the key properties of ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate?
ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate has a molecular weight of 481.33 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19271701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).