acetic acid;4-bromo-1H-pyrazol-5-amine

C5H8BrN3O2 — CID 174780002

IUPACacetic acid;4-bromo-1H-pyrazol-5-amine
SMILESCC(=O)O.Nc1[nH]ncc1Br
InChIInChI=1S/C3H4BrN3.C2H4O2/c4-2-1-6-7-3(2)5;1-2(3)4/h1H,(H3,5,6,7);1H3,(H,3,4)
InChIKeyJQGWNBWXZUPLFV-UHFFFAOYSA-N
MW222.04 g/mol
LogP0.85
Rot. Bonds

About acetic acid;4-bromo-1H-pyrazol-5-amine

acetic acid;4-bromo-1H-pyrazol-5-amine (PubChem CID 174780002) has the molecular formula C5H8BrN3O2 and a molecular weight of 222.04 g/mol. Its IUPAC name is acetic acid;4-bromo-1H-pyrazol-5-amine.

Molecular Properties

Compound Nameacetic acid;4-bromo-1H-pyrazol-5-amine
PubChem CID174780002
Molecular FormulaC5H8BrN3O2
Molecular Weight222.04 g/mol
Exact Mass220.98
IUPAC Nameacetic acid;4-bromo-1H-pyrazol-5-amine
SMILESCC(=O)O.Nc1[nH]ncc1Br
InChIInChI=1S/C3H4BrN3.C2H4O2/c4-2-1-6-7-3(2)5;1-2(3)4/h1H,(H3,5,6,7);1H3,(H,3,4)
InChIKeyJQGWNBWXZUPLFV-UHFFFAOYSA-N
XLogP0.85
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.04
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-bromo-1H-pyrazol-5-amine?
The IUPAC name of acetic acid;4-bromo-1H-pyrazol-5-amine (CID 174780002) is acetic acid;4-bromo-1H-pyrazol-5-amine.
What is the SMILES notation for acetic acid;4-bromo-1H-pyrazol-5-amine?
The canonical SMILES for acetic acid;4-bromo-1H-pyrazol-5-amine is CC(=O)O.Nc1[nH]ncc1Br.
What is the InChIKey of acetic acid;4-bromo-1H-pyrazol-5-amine?
The InChIKey is JQGWNBWXZUPLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrN3.C2H4O2/c4-2-1-6-7-3(2)5;1-2(3)4/h1H,(H3,5,6,7);1H3,(H,3,4).
What are the key properties of acetic acid;4-bromo-1H-pyrazol-5-amine?
acetic acid;4-bromo-1H-pyrazol-5-amine has a molecular weight of 222.04 g/mol, XLogP of 0.85, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-bromo-1H-pyrazol-5-amine is sourced from PubChem (CID 174780002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).