2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C16H14ClFN6O — CID 135520035

IUPAC2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1
InChIInChI=1S/C16H14ClFN6O/c1-9-7-14(25)21-16(20-9)22-19-8-13-10(2)23-24(15(13)17)12-5-3-11(18)4-6-12/h3-8H,1-2H3,(H2,20,21,22,25)/b19-8+
InChIKeyZXELGOZHHPQIAN-UFWORHAWSA-N
MW360.78 g/mol
LogP2.81
Rot. Bonds4

About 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135520035) has the molecular formula C16H14ClFN6O and a molecular weight of 360.78 g/mol. Its IUPAC name is 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135520035
Molecular FormulaC16H14ClFN6O
Molecular Weight360.78 g/mol
Exact Mass360.09
IUPAC Name2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1
InChIInChI=1S/C16H14ClFN6O/c1-9-7-14(25)21-16(20-9)22-19-8-13-10(2)23-24(15(13)17)12-5-3-11(18)4-6-12/h3-8H,1-2H3,(H2,20,21,22,25)/b19-8+
InChIKeyZXELGOZHHPQIAN-UFWORHAWSA-N
XLogP2.81
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.78
LogP ≤ 52.81
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

N-(3-chloro-4-fluorophenyl)-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanamide
CID 135885934
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
Sdccgsbi-0660802.P001
CID 135519888
2-[(2E)-2-[[5-chloro-1-(2-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135519995
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
CID 6875419
2-[(2E)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135519897
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-6-methyl-1,2,4-triazin-5-ol
CID 135454378
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanamide
CID 5449837
2-[(2E)-2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135520030
2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135576675
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]cyclopropanecarboxamide
CID 6893297
N-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]acetamide
CID 6870252

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135520035) is 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)n1.
What is the InChIKey of 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is ZXELGOZHHPQIAN-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14ClFN6O/c1-9-7-14(25)21-16(20-9)22-19-8-13-10(2)23-24(15(13)17)12-5-3-11(18)4-6-12/h3-8H,1-2H3,(H2,20,21,22,25)/b19-8+.
What are the key properties of 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 360.78 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135520035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).