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

C16H15ClN6O — CID 135519888

IUPAC2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n1
InChIInChI=1S/C16H15ClN6O/c1-10-8-14(24)20-16(19-10)21-18-9-13-11(2)22-23(15(13)17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,19,20,21,24)/b18-9+
InChIKeyPKTASKLCUSKCBA-GIJQJNRQSA-N
MW342.79 g/mol
LogP2.67
Rot. Bonds4

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

2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135519888) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135519888
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n1
InChIInChI=1S/C16H15ClN6O/c1-10-8-14(24)20-16(19-10)21-18-9-13-11(2)22-23(15(13)17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,19,20,21,24)/b18-9+
InChIKeyPKTASKLCUSKCBA-GIJQJNRQSA-N
XLogP2.67
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.67
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-(4-chlorophenyl)-3-[3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl]propanamide
CID 135885928
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
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-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135520035
2-[(2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135576675
N-[N'-[[1,5-bis(4-chlorophenyl)pyrazol-3-yl]methyl]carbamimidoyl]acetamide
CID 164077165
2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 169018019

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135519888) is 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)n1.
What is the InChIKey of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PKTASKLCUSKCBA-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H15ClN6O/c1-10-8-14(24)20-16(19-10)21-18-9-13-11(2)22-23(15(13)17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,19,20,21,24)/b18-9+.
What are the key properties of 2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[(2E)-2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 342.79 g/mol, XLogP of 2.67, 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-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135519888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).