2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride

C7H15Cl2N3O3 — CID 47000688

IUPAC2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride
SMILESCc1nn(CC(=O)O)c(C)c1N.Cl.Cl.O
InChIInChI=1S/C7H11N3O2.2ClH.H2O/c1-4-7(8)5(2)10(9-4)3-6(11)12;;;/h3,8H2,1-2H3,(H,11,12);2*1H;1H2
InChIKeyHHRXVTVUWOCISS-UHFFFAOYSA-N
MW260.12 g/mol
LogP0.19
Rot. Bonds2

About 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride

2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride (PubChem CID 47000688) has the molecular formula C7H15Cl2N3O3 and a molecular weight of 260.12 g/mol. Its IUPAC name is 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride.

Molecular Properties

Compound Name2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride
PubChem CID47000688
Molecular FormulaC7H15Cl2N3O3
Molecular Weight260.12 g/mol
Exact Mass259.05
IUPAC Name2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride
SMILESCc1nn(CC(=O)O)c(C)c1N.Cl.Cl.O
InChIInChI=1S/C7H11N3O2.2ClH.H2O/c1-4-7(8)5(2)10(9-4)3-6(11)12;;;/h3,8H2,1-2H3,(H,11,12);2*1H;1H2
InChIKeyHHRXVTVUWOCISS-UHFFFAOYSA-N
XLogP0.19
TPSA112.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride?
The IUPAC name of 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride (CID 47000688) is 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride.
What is the SMILES notation for 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride?
The canonical SMILES for 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride is Cc1nn(CC(=O)O)c(C)c1N.Cl.Cl.O.
What is the InChIKey of 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride?
The InChIKey is HHRXVTVUWOCISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O2.2ClH.H2O/c1-4-7(8)5(2)10(9-4)3-6(11)12;;;/h3,8H2,1-2H3,(H,11,12);2*1H;1H2.
What are the key properties of 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride?
2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride has a molecular weight of 260.12 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetic acid;hydrate;dihydrochloride is sourced from PubChem (CID 47000688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).