methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate

C13H19N5O3 — CID 102643649

IUPACmethyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H19N5O3/c1-9(2)17-6-5-10(15-17)7-18-11(8-20-3)12(14-16-18)13(19)21-4/h5-6,9H,7-8H2,1-4H3
InChIKeyXGCVMDPIJXRASO-UHFFFAOYSA-N
MW293.33 g/mol
LogP1.04
Rot. Bonds6

About methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate

methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate (PubChem CID 102643649) has the molecular formula C13H19N5O3 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
PubChem CID102643649
Molecular FormulaC13H19N5O3
Molecular Weight293.33 g/mol
Exact Mass293.15
IUPAC Namemethyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCOCc1c(C(=O)OC)nnn1Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H19N5O3/c1-9(2)17-6-5-10(15-17)7-18-11(8-20-3)12(14-16-18)13(19)21-4/h5-6,9H,7-8H2,1-4H3
InChIKeyXGCVMDPIJXRASO-UHFFFAOYSA-N
XLogP1.04
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 103105788
methyl 1-(2-amino-2-oxoethyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643595
methyl 1-[(4-bromo-2-chlorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643742
methyl 1-[(2-chloro-6-fluorophenyl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643661
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79317861
methyl 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643784
methyl 1-[(1-ethylpyrazol-4-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643750
methyl 1-(3-ethylsulfonylpropyl)-5-(methoxymethyl)triazole-4-carboxylate
CID 102643796
methyl 5-(methoxymethyl)-1-pentan-3-yltriazole-4-carboxylate
CID 102643761
5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
CID 103121493
methyl 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-5-(methoxymethyl)triazole-4-carboxylate
CID 102643818
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834

Frequently Asked Questions

What is the IUPAC name of methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate (CID 102643649) is methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate is COCc1c(C(=O)OC)nnn1Cc1ccn(C(C)C)n1.
What is the InChIKey of methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The InChIKey is XGCVMDPIJXRASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O3/c1-9(2)17-6-5-10(15-17)7-18-11(8-20-3)12(14-16-18)13(19)21-4/h5-6,9H,7-8H2,1-4H3.
What are the key properties of methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate has a molecular weight of 293.33 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 102643649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).