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

C12H14ClFN6O — CID 124848254

IUPAC2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(CC(=O)N/N=C\c2c(C)nn(C)c2F)cc1Cl
InChIInChI=1S/C12H14ClFN6O/c1-7-9(12(14)19(3)17-7)4-15-16-11(21)6-20-5-10(13)8(2)18-20/h4-5H,6H2,1-3H3,(H,16,21)/b15-4-
InChIKeyMMWDQZQBSCGDIM-TVPGTPATSA-N
MW312.74 g/mol
LogP1.18
Rot. Bonds4

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

2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (PubChem CID 124848254) has the molecular formula C12H14ClFN6O and a molecular weight of 312.74 g/mol. Its IUPAC name is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
PubChem CID124848254
Molecular FormulaC12H14ClFN6O
Molecular Weight312.74 g/mol
Exact Mass312.09
IUPAC Name2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
SMILESCc1nn(CC(=O)N/N=C\c2c(C)nn(C)c2F)cc1Cl
InChIInChI=1S/C12H14ClFN6O/c1-7-9(12(14)19(3)17-7)4-15-16-11(21)6-20-5-10(13)8(2)18-20/h4-5H,6H2,1-3H3,(H,16,21)/b15-4-
InChIKeyMMWDQZQBSCGDIM-TVPGTPATSA-N
XLogP1.18
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.74
LogP ≤ 51.18
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-bromo-3-methylpyrazol-1-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130986
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124855157
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 171130907
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 119055887
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-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 171130968
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130978
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]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 119055877
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056031

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide (CID 124848254) is 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-chloro-3-methylpyrazol-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)cc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
The InChIKey is MMWDQZQBSCGDIM-TVPGTPATSA-N. The full InChI is InChI=1S/C12H14ClFN6O/c1-7-9(12(14)19(3)17-7)4-15-16-11(21)6-20-5-10(13)8(2)18-20/h4-5H,6H2,1-3H3,(H,16,21)/b15-4-.
What are the key properties of 2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide?
2-(4-chloro-3-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide has a molecular weight of 312.74 g/mol, XLogP of 1.18, 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-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide is sourced from PubChem (CID 124848254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).