methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate

C11H14BrN5O2 — CID 103107863

IUPACmethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCc1nn(C)c(Cn2cc(C(=O)OC)nn2)c1Br
InChIInChI=1S/C11H14BrN5O2/c1-4-7-10(12)9(16(2)14-7)6-17-5-8(13-15-17)11(18)19-3/h5H,4,6H2,1-3H3
InChIKeyPCBKLMQZVFKMKR-UHFFFAOYSA-N
MW328.17 g/mol
LogP1.17
Rot. Bonds4

About methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate

methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate (PubChem CID 103107863) has the molecular formula C11H14BrN5O2 and a molecular weight of 328.17 g/mol. Its IUPAC name is methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
PubChem CID103107863
Molecular FormulaC11H14BrN5O2
Molecular Weight328.17 g/mol
Exact Mass327.03
IUPAC Namemethyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCc1nn(C)c(Cn2cc(C(=O)OC)nn2)c1Br
InChIInChI=1S/C11H14BrN5O2/c1-4-7-10(12)9(16(2)14-7)6-17-5-8(13-15-17)11(18)19-3/h5H,4,6H2,1-3H3
InChIKeyPCBKLMQZVFKMKR-UHFFFAOYSA-N
XLogP1.17
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 65892622
1-[2-(4-Bromo-3,5-dimethylpyrazol-1-yl)ethyl]triazole-4-carboxylic acid
CID 62130067
1-[(4-Bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylic acid
CID 65854686
1-[(1,3-Diethylpyrazol-5-yl)methyl]triazole-4-carboxylic acid
CID 65865023
1-[(3-Ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylic acid
CID 65865227
Methyl 3-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65879798
Methyl 3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-2-methylimidazole-4-carboxylate
CID 65885001
1-[(4-Bromo-1,3-diethylpyrazol-5-yl)methyl]triazole-4-carboxylic acid
CID 65889604
1-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylic acid
CID 65890815
1-[(4-Bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]triazole-4-carboxylic acid
CID 65899817
1-[(4-Bromo-1,3-diethylpyrazol-5-yl)methyl]triazole-4-carbaldehyde
CID 66216389
1-[(4-Bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carbaldehyde
CID 66216592

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate (CID 103107863) is methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate is CCc1nn(C)c(Cn2cc(C(=O)OC)nn2)c1Br.
What is the InChIKey of methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The InChIKey is PCBKLMQZVFKMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN5O2/c1-4-7-10(12)9(16(2)14-7)6-17-5-8(13-15-17)11(18)19-3/h5H,4,6H2,1-3H3.
What are the key properties of methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate?
methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate has a molecular weight of 328.17 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103107863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).