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

C9H11N5O3 — CID 106598525

IUPAC1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ncn(C)n2)c1C(=O)O
InChIInChI=1S/C9H11N5O3/c1-5-6(8(15)16)7(14(3)11-5)17-9-10-4-13(2)12-9/h4H,1-3H3,(H,15,16)
InChIKeyRUTLYKDXBPJIQH-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.35
Rot. Bonds3

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

1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid (PubChem CID 106598525) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
PubChem CID106598525
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Name1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(Oc2ncn(C)n2)c1C(=O)O
InChIInChI=1S/C9H11N5O3/c1-5-6(8(15)16)7(14(3)11-5)17-9-10-4-13(2)12-9/h4H,1-3H3,(H,15,16)
InChIKeyRUTLYKDXBPJIQH-UHFFFAOYSA-N
XLogP0.35
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid (CID 106598525) is 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid is Cc1nn(C)c(Oc2ncn(C)n2)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid?
The InChIKey is RUTLYKDXBPJIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-5-6(8(15)16)7(14(3)11-5)17-9-10-4-13(2)12-9/h4H,1-3H3,(H,15,16).
What are the key properties of 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid has a molecular weight of 237.22 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(1-methyl-1,2,4-triazol-3-yl)oxy]pyrazole-4-carboxylic acid is sourced from PubChem (CID 106598525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).