3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

C14H18ClFN6O — CID 119055887

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)N/N=C/c2c(C)nn(C)c2F)c(C)c1Cl
InChIInChI=1S/C14H18ClFN6O/c1-8-11(14(16)21(4)19-8)7-17-18-12(23)5-6-22-10(3)13(15)9(2)20-22/h7H,5-6H2,1-4H3,(H,18,23)/b17-7+
InChIKeyQCCXRJVMNMLSRB-REZTVBANSA-N
MW340.79 g/mol
LogP1.87
Rot. Bonds5

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 119055887) has the molecular formula C14H18ClFN6O and a molecular weight of 340.79 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID119055887
Molecular FormulaC14H18ClFN6O
Molecular Weight340.79 g/mol
Exact Mass340.12
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(CCC(=O)N/N=C/c2c(C)nn(C)c2F)c(C)c1Cl
InChIInChI=1S/C14H18ClFN6O/c1-8-11(14(16)21(4)19-8)7-17-18-12(23)5-6-22-10(3)13(15)9(2)20-22/h7H,5-6H2,1-4H3,(H,18,23)/b17-7+
InChIKeyQCCXRJVMNMLSRB-REZTVBANSA-N
XLogP1.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 51.87
H-Bond Donors ≤ 51
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

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124855157
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6210793
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(1,5-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 6388699
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055877
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848254
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130986
4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171131005
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 119055902
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 119055937
N-(3-aminopropyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanamide
CID 19621093
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 171130806
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 171130907

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 119055887) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(CCC(=O)N/N=C/c2c(C)nn(C)c2F)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is QCCXRJVMNMLSRB-REZTVBANSA-N. The full InChI is InChI=1S/C14H18ClFN6O/c1-8-11(14(16)21(4)19-8)7-17-18-12(23)5-6-22-10(3)13(15)9(2)20-22/h7H,5-6H2,1-4H3,(H,18,23)/b17-7+.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 340.79 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 119055887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).