2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

C13H16ClFN6O — CID 124855157

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(CC(=O)N/N=C\c2c(C)nn(C)c2F)c(C)c1Cl
InChIInChI=1S/C13H16ClFN6O/c1-7-10(13(15)20(4)18-7)5-16-17-11(22)6-21-9(3)12(14)8(2)19-21/h5H,6H2,1-4H3,(H,17,22)/b16-5-
InChIKeyYQURLMAMXFILJU-BNCCVWRVSA-N
MW326.76 g/mol
LogP1.48
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 124855157) has the molecular formula C13H16ClFN6O and a molecular weight of 326.76 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID124855157
Molecular FormulaC13H16ClFN6O
Molecular Weight326.76 g/mol
Exact Mass326.11
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(CC(=O)N/N=C\c2c(C)nn(C)c2F)c(C)c1Cl
InChIInChI=1S/C13H16ClFN6O/c1-7-10(13(15)20(4)18-7)5-16-17-11(22)6-21-9(3)12(14)8(2)19-21/h5H,6H2,1-4H3,(H,17,22)/b16-5-
InChIKeyYQURLMAMXFILJU-BNCCVWRVSA-N
XLogP1.48
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 124855157) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is Cc1nn(CC(=O)N/N=C\c2c(C)nn(C)c2F)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is YQURLMAMXFILJU-BNCCVWRVSA-N. The full InChI is InChI=1S/C13H16ClFN6O/c1-7-10(13(15)20(4)18-7)5-16-17-11(22)6-21-9(3)12(14)8(2)19-21/h5H,6H2,1-4H3,(H,17,22)/b16-5-.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 326.76 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 124855157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).