3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid

C5H4N4O5 — CID 143050689

IUPAC3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid
SMILESNC(=O)c1n[nH]c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O5/c6-4(10)1-3(9(13)14)2(5(11)12)8-7-1/h(H2,6,10)(H,7,8)(H,11,12)
InChIKeyJBXZFQLENCGPEE-UHFFFAOYSA-N
MW200.11 g/mol
LogP-0.88
Rot. Bonds3

About 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid

3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid (PubChem CID 143050689) has the molecular formula C5H4N4O5 and a molecular weight of 200.11 g/mol. Its IUPAC name is 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid
PubChem CID143050689
Molecular FormulaC5H4N4O5
Molecular Weight200.11 g/mol
Exact Mass200.02
IUPAC Name3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid
SMILESNC(=O)c1n[nH]c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C5H4N4O5/c6-4(10)1-3(9(13)14)2(5(11)12)8-7-1/h(H2,6,10)(H,7,8)(H,11,12)
InChIKeyJBXZFQLENCGPEE-UHFFFAOYSA-N
XLogP-0.88
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid (CID 143050689) is 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid is NC(=O)c1n[nH]c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid?
The InChIKey is JBXZFQLENCGPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N4O5/c6-4(10)1-3(9(13)14)2(5(11)12)8-7-1/h(H2,6,10)(H,7,8)(H,11,12).
What are the key properties of 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid?
3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid has a molecular weight of 200.11 g/mol, XLogP of -0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 143050689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).