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

C11H16N6O2 — CID 116631403

IUPAC1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
SMILESCn1cnc(CCNCc2c(C(=O)O)cnn2C)n1
InChIInChI=1S/C11H16N6O2/c1-16-7-13-10(15-16)3-4-12-6-9-8(11(18)19)5-14-17(9)2/h5,7,12H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyAOVWQRONZOEFQH-UHFFFAOYSA-N
MW264.29 g/mol
LogP-0.42
Rot. Bonds6

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

1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid (PubChem CID 116631403) has the molecular formula C11H16N6O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
PubChem CID116631403
Molecular FormulaC11H16N6O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
SMILESCn1cnc(CCNCc2c(C(=O)O)cnn2C)n1
InChIInChI=1S/C11H16N6O2/c1-16-7-13-10(15-16)3-4-12-6-9-8(11(18)19)5-14-17(9)2/h5,7,12H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyAOVWQRONZOEFQH-UHFFFAOYSA-N
XLogP-0.42
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylate
CID 116631402
1-methyl-5-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106401216
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
1-methyl-5-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 106416280
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995
3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]propanoic acid
CID 80682574
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
CID 116631445
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid (CID 116631403) is 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid is Cn1cnc(CCNCc2c(C(=O)O)cnn2C)n1.
What is the InChIKey of 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
The InChIKey is AOVWQRONZOEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O2/c1-16-7-13-10(15-16)3-4-12-6-9-8(11(18)19)5-14-17(9)2/h5,7,12H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid has a molecular weight of 264.29 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).