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

C13H19N5O2 — CID 103105788

IUPACmethyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H19N5O2/c1-5-11-12(13(19)20-4)14-16-18(11)8-10-6-7-17(15-10)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyRLRKSFWCSUGIKM-UHFFFAOYSA-N
MW277.33 g/mol
LogP1.45
Rot. Bonds5

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

methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate (PubChem CID 103105788) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
PubChem CID103105788
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Namemethyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
SMILESCCc1c(C(=O)OC)nnn1Cc1ccn(C(C)C)n1
InChIInChI=1S/C13H19N5O2/c1-5-11-12(13(19)20-4)14-16-18(11)8-10-6-7-17(15-10)9(2)3/h6-7,9H,5,8H2,1-4H3
InChIKeyRLRKSFWCSUGIKM-UHFFFAOYSA-N
XLogP1.45
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(methoxymethyl)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate
CID 102643649
methyl 5-ethyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]triazole-4-carboxylate
CID 103105834
methyl 5-ethyl-1-(furan-3-ylmethyl)triazole-4-carboxylate
CID 103105931
ethyl 1-[(1-propan-2-ylpyrazol-3-yl)methyl]tetrazole-5-carboxylate
CID 79317861
methyl 5-ethyl-1-propan-2-yltriazole-4-carboxylate
CID 103105848
methyl 5-ethyl-1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103105822
methyl 1-(2-amino-2-oxoethyl)-5-ethyltriazole-4-carboxylate
CID 103105730
methyl 5-ethyl-1-(2-hydroxyethyl)triazole-4-carboxylate
CID 103105718
5-(aminomethyl)-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]triazole-4-carboxylic acid
CID 103121493
methyl 5-ethyl-1-(2-pyrazol-1-ylethyl)triazole-4-carboxylate
CID 103105661
methyl 1-[(2-bromo-5-fluorophenyl)methyl]-5-ethyltriazole-4-carboxylate
CID 103105919
methyl 1-(1,3-benzothiazol-2-ylmethyl)-5-ethyltriazole-4-carboxylate
CID 103105747

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate (CID 103105788) is methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate is CCc1c(C(=O)OC)nnn1Cc1ccn(C(C)C)n1.
What is the InChIKey of methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
The InChIKey is RLRKSFWCSUGIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-5-11-12(13(19)20-4)14-16-18(11)8-10-6-7-17(15-10)9(2)3/h6-7,9H,5,8H2,1-4H3.
What are the key properties of methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate?
methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate has a molecular weight of 277.33 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 103105788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).