ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

C12H16N6O3 — CID 103115318

IUPACethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(N)=O)c1-c1cnn(C)c1
InChIInChI=1S/C12H16N6O3/c1-4-21-12(20)9-10(8-5-14-17(3)6-8)18(16-15-9)7(2)11(13)19/h5-7H,4H2,1-3H3,(H2,13,19)
InChIKeyWNKVALPGFUNDFE-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.10
Rot. Bonds5

About ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate

ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (PubChem CID 103115318) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
PubChem CID103115318
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Nameethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C(C)C(N)=O)c1-c1cnn(C)c1
InChIInChI=1S/C12H16N6O3/c1-4-21-12(20)9-10(8-5-14-17(3)6-8)18(16-15-9)7(2)11(13)19/h5-7H,4H2,1-3H3,(H2,13,19)
InChIKeyWNKVALPGFUNDFE-UHFFFAOYSA-N
XLogP-0.10
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-(3-fluoropropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115320
1-[1-(dimethylamino)-1-oxopropan-2-yl]-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115223
1-(1-methoxypropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115227
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
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
1-(3-ethoxypropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115105
5-(1-methylpyrazol-4-yl)-1-(2-propan-2-yloxyethyl)triazole-4-carboxylic acid
CID 103115139
ethyl 5-cyclopropyl-1-propan-2-yltriazole-4-carboxylate
CID 103106966
1-(3-amino-3-oxopropyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylic acid
CID 103115090
ethyl 2-ethyl-6-(1-methylpyrazol-4-yl)pyridine-3-carboxylate
CID 116532896
ethyl 4-acetyl-5-methyl-3-(1-methylpyrazol-4-yl)-1H-pyrrole-2-carboxylate
CID 154689025

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate (CID 103115318) is ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C(C)C(N)=O)c1-c1cnn(C)c1.
What is the InChIKey of ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
The InChIKey is WNKVALPGFUNDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c1-4-21-12(20)9-10(8-5-14-17(3)6-8)18(16-15-9)7(2)11(13)19/h5-7H,4H2,1-3H3,(H2,13,19).
What are the key properties of ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate?
ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate has a molecular weight of 292.30 g/mol, XLogP of -0.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1-amino-1-oxopropan-2-yl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate is sourced from PubChem (CID 103115318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).