1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid

C13H23N3O3 — CID 55243663

IUPAC1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCCOCCC(C)C)c1C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(2)5-7-19-8-6-14-12-11(13(17)18)10(3)15-16(12)4/h9,14H,5-8H2,1-4H3,(H,17,18)
InChIKeyWYRFEMYBLVPUJO-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.90
Rot. Bonds8

About 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid

1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid (PubChem CID 55243663) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid
PubChem CID55243663
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid
SMILESCc1nn(C)c(NCCOCCC(C)C)c1C(=O)O
InChIInChI=1S/C13H23N3O3/c1-9(2)5-7-19-8-6-14-12-11(13(17)18)10(3)15-16(12)4/h9,14H,5-8H2,1-4H3,(H,17,18)
InChIKeyWYRFEMYBLVPUJO-UHFFFAOYSA-N
XLogP1.90
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid?
The IUPAC name of 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid (CID 55243663) is 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid is Cc1nn(C)c(NCCOCCC(C)C)c1C(=O)O.
What is the InChIKey of 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid?
The InChIKey is WYRFEMYBLVPUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-9(2)5-7-19-8-6-14-12-11(13(17)18)10(3)15-16(12)4/h9,14H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid?
1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(3-methylbutoxy)ethylamino]pyrazole-4-carboxylic acid is sourced from PubChem (CID 55243663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).