5-iodo-1H-pyrazole-3-carboxamide

C4H4IN3O — CID 90030787

IUPAC5-iodo-1H-pyrazole-3-carboxamide
SMILESNC(=O)c1cc(I)[nH]n1
InChIInChI=1S/C4H4IN3O/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H,7,8)
InChIKeyGTAIWBYSERMFDK-UHFFFAOYSA-N
MW237.00 g/mol
LogP0.11
Rot. Bonds1

About 5-iodo-1H-pyrazole-3-carboxamide

5-iodo-1H-pyrazole-3-carboxamide (PubChem CID 90030787) has the molecular formula C4H4IN3O and a molecular weight of 237.00 g/mol. Its IUPAC name is 5-iodo-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-iodo-1H-pyrazole-3-carboxamide
PubChem CID90030787
Molecular FormulaC4H4IN3O
Molecular Weight237.00 g/mol
Exact Mass236.94
IUPAC Name5-iodo-1H-pyrazole-3-carboxamide
SMILESNC(=O)c1cc(I)[nH]n1
InChIInChI=1S/C4H4IN3O/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H,7,8)
InChIKeyGTAIWBYSERMFDK-UHFFFAOYSA-N
XLogP0.11
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.00
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-iodo-1H-pyrazole-3-carboxamide (CID 90030787) is 5-iodo-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-iodo-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-iodo-1H-pyrazole-3-carboxamide is NC(=O)c1cc(I)[nH]n1.
What is the InChIKey of 5-iodo-1H-pyrazole-3-carboxamide?
The InChIKey is GTAIWBYSERMFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4IN3O/c5-3-1-2(4(6)9)7-8-3/h1H,(H2,6,9)(H,7,8).
What are the key properties of 5-iodo-1H-pyrazole-3-carboxamide?
5-iodo-1H-pyrazole-3-carboxamide has a molecular weight of 237.00 g/mol, XLogP of 0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 90030787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).