4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one

C10H10N4O — CID 3378099

IUPAC4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/Cc1cccnc1
InChIInChI=1S/C10H10N4O/c15-10-9(7-13-14-10)6-12-5-8-2-1-3-11-4-8/h1-4,6-7H,5H2,(H2,13,14,15)/b12-6+
InChIKeyNJKLBIAGAXNQFP-WUXMJOGZSA-N
MW202.22 g/mol
LogP0.72
Rot. Bonds3

About 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one

4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one (PubChem CID 3378099) has the molecular formula C10H10N4O and a molecular weight of 202.22 g/mol. Its IUPAC name is 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one
PubChem CID3378099
Molecular FormulaC10H10N4O
Molecular Weight202.22 g/mol
Exact Mass202.09
IUPAC Name4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1/C=N/Cc1cccnc1
InChIInChI=1S/C10H10N4O/c15-10-9(7-13-14-10)6-12-5-8-2-1-3-11-4-8/h1-4,6-7H,5H2,(H2,13,14,15)/b12-6+
InChIKeyNJKLBIAGAXNQFP-WUXMJOGZSA-N
XLogP0.72
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one (CID 3378099) is 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1/C=N/Cc1cccnc1.
What is the InChIKey of 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is NJKLBIAGAXNQFP-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H10N4O/c15-10-9(7-13-14-10)6-12-5-8-2-1-3-11-4-8/h1-4,6-7H,5H2,(H2,13,14,15)/b12-6+.
What are the key properties of 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one?
4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 202.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-3-ylmethyliminomethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 3378099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).