ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate

C12H17BrN6O2 — CID 103111216

IUPACethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2c(Br)c(C)nn2C)c1CN
InChIInChI=1S/C12H17BrN6O2/c1-4-21-12(20)11-8(5-14)19(17-15-11)6-9-10(13)7(2)16-18(9)3/h4-6,14H2,1-3H3
InChIKeyXUDHWONSPCTRHM-UHFFFAOYSA-N
MW357.21 g/mol
LogP0.77
Rot. Bonds5

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

ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate (PubChem CID 103111216) has the molecular formula C12H17BrN6O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
PubChem CID103111216
Molecular FormulaC12H17BrN6O2
Molecular Weight357.21 g/mol
Exact Mass356.06
IUPAC Nameethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2c(Br)c(C)nn2C)c1CN
InChIInChI=1S/C12H17BrN6O2/c1-4-21-12(20)11-8(5-14)19(17-15-11)6-9-10(13)7(2)16-18(9)3/h4-6,14H2,1-3H3
InChIKeyXUDHWONSPCTRHM-UHFFFAOYSA-N
XLogP0.77
TPSA100.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

prop-2-enyl 1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103114265
ethyl 5-(aminomethyl)-1-(pyrimidin-2-ylmethyl)triazole-4-carboxylate
CID 103110946
ethyl 5-(aminomethyl)-1-(3-hydroxybutyl)triazole-4-carboxylate
CID 103111684
ethyl 5-(aminomethyl)-1-(2-hydroxy-2-methylpropyl)triazole-4-carboxylate
CID 103111260
ethyl 5-(aminomethyl)-1-(4-methoxybutyl)triazole-4-carboxylate
CID 103111223
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
ethyl 5-(aminomethyl)-1-[(2-bromo-4-fluorophenyl)methyl]triazole-4-carboxylate
CID 103111054
methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105891
ethyl 5-(aminomethyl)-1-(cyclobutylmethyl)triazole-4-carboxylate
CID 103111414
ethyl 5-(aminomethyl)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazole-4-carboxylate
CID 103111178
ethyl 5-(aminomethyl)-1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylate
CID 103111070
ethyl 5-(chloromethyl)-1-[(1-propyltetrazol-5-yl)methyl]triazole-4-carboxylate
CID 103108956

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate (CID 103111216) is ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(Cc2c(Br)c(C)nn2C)c1CN.
What is the InChIKey of ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
The InChIKey is XUDHWONSPCTRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6O2/c1-4-21-12(20)11-8(5-14)19(17-15-11)6-9-10(13)7(2)16-18(9)3/h4-6,14H2,1-3H3.
What are the key properties of ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate?
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate has a molecular weight of 357.21 g/mol, XLogP of 0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103111216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).