prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate

C13H16BrN5O2 — CID 103114265

IUPACprop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2c(Br)c(C)nn2C)c1C
InChIInChI=1S/C13H16BrN5O2/c1-5-6-21-13(20)12-9(3)19(17-15-12)7-10-11(14)8(2)16-18(10)4/h5H,1,6-7H2,2-4H3
InChIKeyAYZKTKFMLWEQPD-UHFFFAOYSA-N
MW354.21 g/mol
LogP1.78
Rot. Bonds5

About prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate

prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103114265) has the molecular formula C13H16BrN5O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103114265
Molecular FormulaC13H16BrN5O2
Molecular Weight354.21 g/mol
Exact Mass353.05
IUPAC Nameprop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESC=CCOC(=O)c1nnn(Cc2c(Br)c(C)nn2C)c1C
InChIInChI=1S/C13H16BrN5O2/c1-5-6-21-13(20)12-9(3)19(17-15-12)7-10-11(14)8(2)16-18(10)4/h5H,1,6-7H2,2-4H3
InChIKeyAYZKTKFMLWEQPD-UHFFFAOYSA-N
XLogP1.78
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
prop-2-enyl 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114472
prop-2-enyl 1-ethyl-5-methyltriazole-4-carboxylate
CID 103114216
prop-2-enyl 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114441
prop-2-enyl 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114456
prop-2-enyl 1-(cyclopropylmethyl)-5-methyltriazole-4-carboxylate
CID 103114103
prop-2-enyl 1-[(2,6-difluorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 103114503
prop-2-enyl 1-[(5-ethylthiophen-2-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114484
prop-2-enyl 5-methyl-1-(thiophen-3-ylmethyl)triazole-4-carboxylate
CID 103114473
ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105174
prop-2-enyl 5-methyl-1-[2-(2-methylpyrazol-3-yl)ethyl]triazole-4-carboxylate
CID 103114346
prop-2-enyl 1-[(3-cyclopropylimidazol-4-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114398

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103114265) is prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate is C=CCOC(=O)c1nnn(Cc2c(Br)c(C)nn2C)c1C.
What is the InChIKey of prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is AYZKTKFMLWEQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2/c1-5-6-21-13(20)12-9(3)19(17-15-12)7-10-11(14)8(2)16-18(10)4/h5H,1,6-7H2,2-4H3.
What are the key properties of prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 354.21 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103114265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).