pyrazole-1-carboxylate

C4H3N2O2- — CID 18549569

IUPACpyrazole-1-carboxylate
SMILESO=C([O-])n1cccn1
InChIInChI=1S/C4H4N2O2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)/p-1
InChIKeyWHYQCQRHPQBZHM-UHFFFAOYSA-M
MW111.08 g/mol
LogP-0.93
Rot. Bonds

About pyrazole-1-carboxylate

pyrazole-1-carboxylate (PubChem CID 18549569) has the molecular formula C4H3N2O2- and a molecular weight of 111.08 g/mol. Its IUPAC name is pyrazole-1-carboxylate.

Molecular Properties

Compound Namepyrazole-1-carboxylate
PubChem CID18549569
Molecular FormulaC4H3N2O2-
Molecular Weight111.08 g/mol
Exact Mass111.02
IUPAC Namepyrazole-1-carboxylate
SMILESO=C([O-])n1cccn1
InChIInChI=1S/C4H4N2O2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)/p-1
InChIKeyWHYQCQRHPQBZHM-UHFFFAOYSA-M
XLogP-0.93
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.08
LogP ≤ 5-0.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyrazole-1-carboxylate?
The IUPAC name of pyrazole-1-carboxylate (CID 18549569) is pyrazole-1-carboxylate.
What is the SMILES notation for pyrazole-1-carboxylate?
The canonical SMILES for pyrazole-1-carboxylate is O=C([O-])n1cccn1.
What is the InChIKey of pyrazole-1-carboxylate?
The InChIKey is WHYQCQRHPQBZHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H4N2O2/c7-4(8)6-3-1-2-5-6/h1-3H,(H,7,8)/p-1.
What are the key properties of pyrazole-1-carboxylate?
pyrazole-1-carboxylate has a molecular weight of 111.08 g/mol, XLogP of -0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carboxylate is sourced from PubChem (CID 18549569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).