3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid

C7H11N3O3 — CID 96747459

IUPAC3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
SMILESCOc1c(CN)nn(C)c1C(=O)O
InChIInChI=1S/C7H11N3O3/c1-10-5(7(11)12)6(13-2)4(3-8)9-10/h3,8H2,1-2H3,(H,11,12)
InChIKeyDQYFYKPTYDBHPF-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.41
Rot. Bonds3

About 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid

3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid (PubChem CID 96747459) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
PubChem CID96747459
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid
SMILESCOc1c(CN)nn(C)c1C(=O)O
InChIInChI=1S/C7H11N3O3/c1-10-5(7(11)12)6(13-2)4(3-8)9-10/h3,8H2,1-2H3,(H,11,12)
InChIKeyDQYFYKPTYDBHPF-UHFFFAOYSA-N
XLogP-0.41
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid (CID 96747459) is 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid is COc1c(CN)nn(C)c1C(=O)O.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
The InChIKey is DQYFYKPTYDBHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-10-5(7(11)12)6(13-2)4(3-8)9-10/h3,8H2,1-2H3,(H,11,12).
What are the key properties of 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid?
3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid has a molecular weight of 185.18 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 96747459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).