ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate

C13H18ClN5O2 — CID 103105174

IUPACethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2c(Cl)c(CC)nn2C)c1C
InChIInChI=1S/C13H18ClN5O2/c1-5-9-11(14)10(18(4)16-9)7-19-8(3)12(15-17-19)13(20)21-6-2/h5-7H2,1-4H3
InChIKeySHTJFMYNOWTAHJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.76
Rot. Bonds5

About ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate

ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate (PubChem CID 103105174) has the molecular formula C13H18ClN5O2 and a molecular weight of 311.77 g/mol. Its IUPAC name is ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
PubChem CID103105174
Molecular FormulaC13H18ClN5O2
Molecular Weight311.77 g/mol
Exact Mass311.11
IUPAC Nameethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(Cc2c(Cl)c(CC)nn2C)c1C
InChIInChI=1S/C13H18ClN5O2/c1-5-9-11(14)10(18(4)16-9)7-19-8(3)12(15-17-19)13(20)21-6-2/h5-7H2,1-4H3
InChIKeySHTJFMYNOWTAHJ-UHFFFAOYSA-N
XLogP1.76
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate (CID 103105174) is ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(Cc2c(Cl)c(CC)nn2C)c1C.
What is the InChIKey of ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
The InChIKey is SHTJFMYNOWTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O2/c1-5-9-11(14)10(18(4)16-9)7-19-8(3)12(15-17-19)13(20)21-6-2/h5-7H2,1-4H3.
What are the key properties of ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate?
ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate has a molecular weight of 311.77 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 103105174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).