methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate

C13H17N5O3 — CID 103115286

IUPACmethyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC2CCCO2)c1-c1cnn(C)c1
InChIInChI=1S/C13H17N5O3/c1-17-7-9(6-14-17)12-11(13(19)20-2)15-16-18(12)8-10-4-3-5-21-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyODRDLFQVBXLZSX-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.64
Rot. Bonds4

About methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate

methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate (PubChem CID 103115286) has the molecular formula C13H17N5O3 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
PubChem CID103115286
Molecular FormulaC13H17N5O3
Molecular Weight291.31 g/mol
Exact Mass291.13
IUPAC Namemethyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC2CCCO2)c1-c1cnn(C)c1
InChIInChI=1S/C13H17N5O3/c1-17-7-9(6-14-17)12-11(13(19)20-2)15-16-18(12)8-10-4-3-5-21-10/h6-7,10H,3-5,8H2,1-2H3
InChIKeyODRDLFQVBXLZSX-UHFFFAOYSA-N
XLogP0.64
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-(cyclopropylmethyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115242
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
5-(1-methylpyrazol-4-yl)-1-(oxan-4-yl)triazole-4-carboxylic acid
CID 103115225
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
1-methyl-4-(oxolan-2-ylmethoxy)pyrazole
CID 116794075
5-[3-(1-methylpyrazol-4-yl)propylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 87009371
oxolan-2-ylmethyl 4-amino-1-methylpyrazole-3-carboxylate
CID 65355547
3-(1-methylpyrazol-4-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1H-1,2,4-triazole-5-thione
CID 7017057
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115318

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate?
The IUPAC name of methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate (CID 103115286) is methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate is COC(=O)c1nnn(CC2CCCO2)c1-c1cnn(C)c1.
What is the InChIKey of methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate?
The InChIKey is ODRDLFQVBXLZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O3/c1-17-7-9(6-14-17)12-11(13(19)20-2)15-16-18(12)8-10-4-3-5-21-10/h6-7,10H,3-5,8H2,1-2H3.
What are the key properties of methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate?
methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-methylpyrazol-4-yl)-1-(oxolan-2-ylmethyl)triazole-4-carboxylate is sourced from PubChem (CID 103115286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).