5-amino-1H-pyrazole-4-carboxylate

C4H4N3O2- — CID 6978382

IUPAC5-amino-1H-pyrazole-4-carboxylate
SMILESNc1[nH]ncc1C(=O)[O-]
InChIInChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)/p-1
InChIKeyKMRVTZLKQPFHFS-UHFFFAOYSA-M
MW126.09 g/mol
LogP-1.64
Rot. Bonds1

About 5-amino-1H-pyrazole-4-carboxylate

5-amino-1H-pyrazole-4-carboxylate (PubChem CID 6978382) has the molecular formula C4H4N3O2- and a molecular weight of 126.09 g/mol. Its IUPAC name is 5-amino-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name5-amino-1H-pyrazole-4-carboxylate
PubChem CID6978382
Molecular FormulaC4H4N3O2-
Molecular Weight126.09 g/mol
Exact Mass126.03
IUPAC Name5-amino-1H-pyrazole-4-carboxylate
SMILESNc1[nH]ncc1C(=O)[O-]
InChIInChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)/p-1
InChIKeyKMRVTZLKQPFHFS-UHFFFAOYSA-M
XLogP-1.64
TPSA94.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.09
LogP ≤ 5-1.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1H-pyrazole-4-carboxylate?
The IUPAC name of 5-amino-1H-pyrazole-4-carboxylate (CID 6978382) is 5-amino-1H-pyrazole-4-carboxylate.
What is the SMILES notation for 5-amino-1H-pyrazole-4-carboxylate?
The canonical SMILES for 5-amino-1H-pyrazole-4-carboxylate is Nc1[nH]ncc1C(=O)[O-].
What is the InChIKey of 5-amino-1H-pyrazole-4-carboxylate?
The InChIKey is KMRVTZLKQPFHFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5N3O2/c5-3-2(4(8)9)1-6-7-3/h1H,(H,8,9)(H3,5,6,7)/p-1.
What are the key properties of 5-amino-1H-pyrazole-4-carboxylate?
5-amino-1H-pyrazole-4-carboxylate has a molecular weight of 126.09 g/mol, XLogP of -1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 6978382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).