2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C17H18N6O — CID 135519897

IUPAC2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2C)n1
InChIInChI=1S/C17H18N6O/c1-11-9-16(24)20-17(19-11)21-18-10-15-12(2)22-23(13(15)3)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,19,20,21,24)/b18-10+
InChIKeyZUYRXTXLPACQRM-VCHYOVAHSA-N
MW322.37 g/mol
LogP2.33
Rot. Bonds4

About 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135519897) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135519897
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2C)n1
InChIInChI=1S/C17H18N6O/c1-11-9-16(24)20-17(19-11)21-18-10-15-12(2)22-23(13(15)3)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,19,20,21,24)/b18-10+
InChIKeyZUYRXTXLPACQRM-VCHYOVAHSA-N
XLogP2.33
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

6-methyl-2-(3-methyl-5-((4-methylphenyl)amino)-1H-pyrazol-1-yl)-1,4-dihydropyrimidin-4-one
CID 135415440
2-Methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-ol
CID 135459218
1-Phenyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine-6-ol
CID 135491988
2-[(2E)-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135519965
4-(Difluoromethyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
CID 135646605
2-(3,5-Dimethyl-1H-pyrazol-1-yl)-6-phenylpyrimidin-4(1H)-one
CID 135433800
3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]-N-(2-fluorophenyl)propanamide
CID 135885893
N-(3,4-difluorophenyl)-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanamide
CID 135885898
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
3,4,5-Trimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-6-ol
CID 135422706
3,4-dimethyl-1-(4-methylphenyl)-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
CID 135476868
Sdccgsbi-0660802.P001
CID 135519888

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135519897) is 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2C)n1.
What is the InChIKey of 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZUYRXTXLPACQRM-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N6O/c1-11-9-16(24)20-17(19-11)21-18-10-15-12(2)22-23(13(15)3)14-7-5-4-6-8-14/h4-10H,1-3H3,(H2,19,20,21,24)/b18-10+.
What are the key properties of 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 322.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135519897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).