ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate

C15H20BrN5O3 — CID 19278166

IUPACethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2c(Br)cnn2CC)nn1C
InChIInChI=1S/C15H20BrN5O3/c1-5-21-13(10(16)8-17-21)9-19(3)14(22)11-7-12(20(4)18-11)15(23)24-6-2/h7-8H,5-6,9H2,1-4H3
InChIKeyCYKMUKSQKUVRET-UHFFFAOYSA-N
MW398.26 g/mol
LogP1.85
Rot. Bonds6

About ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 19278166) has the molecular formula C15H20BrN5O3 and a molecular weight of 398.26 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID19278166
Molecular FormulaC15H20BrN5O3
Molecular Weight398.26 g/mol
Exact Mass397.07
IUPAC Nameethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)N(C)Cc2c(Br)cnn2CC)nn1C
InChIInChI=1S/C15H20BrN5O3/c1-5-21-13(10(16)8-17-21)9-19(3)14(22)11-7-12(20(4)18-11)15(23)24-6-2/h7-8H,5-6,9H2,1-4H3
InChIKeyCYKMUKSQKUVRET-UHFFFAOYSA-N
XLogP1.85
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,1-dimethyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19278198
ethyl 1-methyl-3-[methyl-[(1-methylpyrazol-3-yl)methyl]carbamoyl]pyrazole-5-carboxylate
CID 19278164
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-chloro-N,1,3-trimethylpyrazole-5-carboxamide
CID 19507729
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 19460413
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-4-ethyl-N-methylbenzamide
CID 19460410
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2,4-trimethylbenzamide
CID 19460411
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methylpyrazole-3-carboxamide
CID 19278699
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-1-[(2-chlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19278351
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-bromo-3-methylpyrazol-1-yl)-N-methylpropanamide
CID 19460376
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(3,4-diethoxyphenyl)-N-methylacetamide
CID 19460295
4,5-dibromo-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
CID 19515419
ethyl 3-[1-adamantyl(methyl)carbamoyl]-1-methylpyrazole-5-carboxylate
CID 19278155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate (CID 19278166) is ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)N(C)Cc2c(Br)cnn2CC)nn1C.
What is the InChIKey of ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is CYKMUKSQKUVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5O3/c1-5-21-13(10(16)8-17-21)9-19(3)14(22)11-7-12(20(4)18-11)15(23)24-6-2/h7-8H,5-6,9H2,1-4H3.
What are the key properties of ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 398.26 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-1-ethylpyrazol-5-yl)methyl-methylcarbamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19278166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).