1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid

C9H11N3O2 — CID 63758259

IUPAC1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
SMILESC#CCNc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C9H11N3O2/c1-4-5-10-8-7(9(13)14)6(2)11-12(8)3/h1,10H,5H2,2-3H3,(H,13,14)
InChIKeyIWICQZYYQPIAFB-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.47
Rot. Bonds3

About 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid

1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid (PubChem CID 63758259) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
PubChem CID63758259
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid
SMILESC#CCNc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C9H11N3O2/c1-4-5-10-8-7(9(13)14)6(2)11-12(8)3/h1,10H,5H2,2-3H3,(H,13,14)
InChIKeyIWICQZYYQPIAFB-UHFFFAOYSA-N
XLogP0.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid (CID 63758259) is 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid is C#CCNc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid?
The InChIKey is IWICQZYYQPIAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c1-4-5-10-8-7(9(13)14)6(2)11-12(8)3/h1,10H,5H2,2-3H3,(H,13,14).
What are the key properties of 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid?
1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid has a molecular weight of 193.21 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(prop-2-ynylamino)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63758259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).