methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate

C12H16ClN5O2 — CID 103105891

IUPACmethyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H16ClN5O2/c1-5-8-11(12(19)20-4)14-16-18(8)6-9-10(13)7(2)15-17(9)3/h5-6H2,1-4H3
InChIKeyKBRYERLSEFZSGO-UHFFFAOYSA-N
MW297.75 g/mol
LogP1.37
Rot. Bonds4

About methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate

methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate (PubChem CID 103105891) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
PubChem CID103105891
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Namemethyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1c(Cl)c(C)nn1C
InChIInChI=1S/C12H16ClN5O2/c1-5-8-11(12(19)20-4)14-16-18(8)6-9-10(13)7(2)15-17(9)3/h5-6H2,1-4H3
InChIKeyKBRYERLSEFZSGO-UHFFFAOYSA-N
XLogP1.37
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
methyl 1-[2-(diethylamino)ethyl]-5-ethyltriazole-4-carboxylate
CID 103105875
ethyl 1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-5-methyltriazole-4-carboxylate
CID 103105174
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103105752
ethyl 5-(aminomethyl)-1-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]triazole-4-carboxylate
CID 103111216
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
CID 103105931
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
methyl 5-ethyl-1-[2-(trifluoromethoxy)ethyl]triazole-4-carboxylate
CID 103105737
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
methyl 5-ethyl-1-(2-morpholin-4-ylethyl)triazole-4-carboxylate
CID 103105920
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate?
The IUPAC name of methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate (CID 103105891) is methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate?
The canonical SMILES for methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate is CCc1c(C(=O)OC)nnn1Cc1c(Cl)c(C)nn1C.
What is the InChIKey of methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate?
The InChIKey is KBRYERLSEFZSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5O2/c1-5-8-11(12(19)20-4)14-16-18(8)6-9-10(13)7(2)15-17(9)3/h5-6H2,1-4H3.
What are the key properties of methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate?
methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate has a molecular weight of 297.75 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-5-ethyltriazole-4-carboxylate is sourced from PubChem (CID 103105891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).