5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid

C10H11N5O4 — CID 116630404

IUPAC5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1ncn(Cc2c(C(=O)O)cnn2C)n1
InChIInChI=1S/C10H11N5O4/c1-14-7(6(3-12-14)9(16)17)4-15-5-11-8(13-15)10(18)19-2/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyAMAGLKSELNYNPU-UHFFFAOYSA-N
MW265.23 g/mol
LogP-0.46
Rot. Bonds4

About 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116630404) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116630404
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOC(=O)c1ncn(Cc2c(C(=O)O)cnn2C)n1
InChIInChI=1S/C10H11N5O4/c1-14-7(6(3-12-14)9(16)17)4-15-5-11-8(13-15)10(18)19-2/h3,5H,4H2,1-2H3,(H,16,17)
InChIKeyAMAGLKSELNYNPU-UHFFFAOYSA-N
XLogP-0.46
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 1-benzyl-1,2,4-triazole-3-carboxylate
CID 67023628
1-methyl-5-[(4-methylpyrazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630240
5-ethyl-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 54594161
5-(aminomethyl)-1-methylpyrazole-4-carboxylic acid;hydrochloride
CID 75468759
methyl 1-(1,3-thiazol-5-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 112641100
lithium;methyl 1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylate;1-[(4-methylphenyl)methyl]-1,2,4-triazole-3-carboxylic acid;hydroxide;hydrate
CID 160666865
1-methyl-5-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-4-carboxylic acid
CID 116630237
1-methyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrazole-4-carboxylic acid
CID 116629642
methyl 1-(2-methylsulfanylethyl)-1,2,4-triazole-3-carboxylate
CID 115622681
methyl 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
CID 78955711
5-[[(1-methoxy-2-methylpropan-2-yl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631574
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116630404) is 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is COC(=O)c1ncn(Cc2c(C(=O)O)cnn2C)n1.
What is the InChIKey of 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is AMAGLKSELNYNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c1-14-7(6(3-12-14)9(16)17)4-15-5-11-8(13-15)10(18)19-2/h3,5H,4H2,1-2H3,(H,16,17).
What are the key properties of 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methoxycarbonyl-1,2,4-triazol-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116630404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).