5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one

C11H12N4O — CID 4893037

IUPAC5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCc1cccnc1N=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C11H12N4O/c1-7-4-3-5-12-10(7)13-6-9-8(2)14-15-11(9)16/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyDDFRCDCWUYVBSD-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.47
Rot. Bonds2

About 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one

5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one (PubChem CID 4893037) has the molecular formula C11H12N4O and a molecular weight of 216.24 g/mol. Its IUPAC name is 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one
PubChem CID4893037
Molecular FormulaC11H12N4O
Molecular Weight216.24 g/mol
Exact Mass216.10
IUPAC Name5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one
SMILESCc1cccnc1N=Cc1c(C)[nH][nH]c1=O
InChIInChI=1S/C11H12N4O/c1-7-4-3-5-12-10(7)13-6-9-8(2)14-15-11(9)16/h3-6H,1-2H3,(H2,14,15,16)
InChIKeyDDFRCDCWUYVBSD-UHFFFAOYSA-N
XLogP1.47
TPSA73.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methyl-2-pyridinyl)methanimidamide
CID 55281981
1-[(E)-(3-methyl-2-pyridinyl)iminomethyl]naphthalen-2-ol
CID 135459002
4-[(E)-1,3-benzothiazol-2-yliminomethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 135608237
4-[(E)-(3-methyl-2-pyridinyl)iminomethyl]benzonitrile
CID 11195390
2-methoxy-6-[(3-methyl-2-pyridinyl)iminomethyl]phenol
CID 564866
bis(2,3-dimethylpyridine);ethane
CID 159594018
4-[(3-methyl-2-pyridinyl)iminomethyl]-2-phenyl-1,3-oxazol-5-ol
CID 3983604
2,3-dimethylpyridine;formamide;hydrate
CID 175110807
7-hydroxy-8-[(3-hydroxy-2-pyridinyl)iminomethyl]-4-methylchromen-2-one
CID 155294759
2,3-dimethylpyridine;1,4-xylene
CID 174745079
buta-1,3-diene;2,3-dimethylpyridine;ethane
CID 145249818
N-[(3-methyl-2-pyridinyl)methylidene]hydroxylamine
CID 137218431

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one (CID 4893037) is 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one is Cc1cccnc1N=Cc1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is DDFRCDCWUYVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O/c1-7-4-3-5-12-10(7)13-6-9-8(2)14-15-11(9)16/h3-6H,1-2H3,(H2,14,15,16).
What are the key properties of 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one?
5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 216.24 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(3-methyl-2-pyridinyl)iminomethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4893037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).