5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide

C7H10N4O2 — CID 948382

IUPAC5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide
SMILESCC(C)=NNC(=O)C1=NNC(=O)C1
InChIInChI=1S/C7H10N4O2/c1-4(2)8-11-7(13)5-3-6(12)10-9-5/h3H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyXQFIBJLYBMBCIR-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.63
Rot. Bonds2

About 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide

5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide (PubChem CID 948382) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide.

Molecular Properties

Compound Name5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide
PubChem CID948382
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide
SMILESCC(C)=NNC(=O)C1=NNC(=O)C1
InChIInChI=1S/C7H10N4O2/c1-4(2)8-11-7(13)5-3-6(12)10-9-5/h3H2,1-2H3,(H,10,12)(H,11,13)
InChIKeyXQFIBJLYBMBCIR-UHFFFAOYSA-N
XLogP-0.63
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide?
The IUPAC name of 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide (CID 948382) is 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide.
What is the SMILES notation for 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide?
The canonical SMILES for 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide is CC(C)=NNC(=O)C1=NNC(=O)C1.
What is the InChIKey of 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide?
The InChIKey is XQFIBJLYBMBCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-4(2)8-11-7(13)5-3-6(12)10-9-5/h3H2,1-2H3,(H,10,12)(H,11,13).
What are the key properties of 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide?
5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide has a molecular weight of 182.18 g/mol, XLogP of -0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-N-(propan-2-ylideneamino)-1,4-dihydropyrazole-3-carboxamide is sourced from PubChem (CID 948382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).