2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one

C17H14ClF3N6O — CID 135522617

IUPAC2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NN=Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)n1
InChIInChI=1S/C17H14ClF3N6O/c1-9-6-14(28)24-16(23-9)25-22-8-13-10(2)26-27(15(13)18)12-5-3-4-11(7-12)17(19,20)21/h3-8H,1-2H3,(H2,23,24,25,28)
InChIKeyAWBXGLMKBFPMID-UHFFFAOYSA-N
MW410.79 g/mol
LogP3.69
Rot. Bonds4

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

2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135522617) has the molecular formula C17H14ClF3N6O and a molecular weight of 410.79 g/mol. Its IUPAC name is 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID135522617
Molecular FormulaC17H14ClF3N6O
Molecular Weight410.79 g/mol
Exact Mass410.09
IUPAC Name2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NN=Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)n1
InChIInChI=1S/C17H14ClF3N6O/c1-9-6-14(28)24-16(23-9)25-22-8-13-10(2)26-27(15(13)18)12-5-3-4-11(7-12)17(19,20)21/h3-8H,1-2H3,(H2,23,24,25,28)
InChIKeyAWBXGLMKBFPMID-UHFFFAOYSA-N
XLogP3.69
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 53.69
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

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
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
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
2-[5-[(4-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 169018019
2-[5-[(3-chlorophenyl)methylamino]-3-methylpyrazol-1-yl]-4-ethyl-1H-pyrimidin-6-one
CID 169018020
[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]urea
CID 9642023
1-(2-chlorophenyl)-3-methyl-4-(trifluoromethyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135734244

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one (CID 135522617) is 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NN=Cc2c(C)nn(-c3cccc(C(F)(F)F)c3)c2Cl)n1.
What is the InChIKey of 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is AWBXGLMKBFPMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6O/c1-9-6-14(28)24-16(23-9)25-22-8-13-10(2)26-27(15(13)18)12-5-3-4-11(7-12)17(19,20)21/h3-8H,1-2H3,(H2,23,24,25,28).
What are the key properties of 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one?
2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 410.79 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135522617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).