4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide

C12H14ClFN6O — CID 171130907

IUPAC4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)NN=Cc2c(C)nn(C)c2F)n1
InChIInChI=1S/C12H14ClFN6O/c1-4-20-6-9(13)10(18-20)12(21)16-15-5-8-7(2)17-19(3)11(8)14/h5-6H,4H2,1-3H3,(H,16,21)
InChIKeyCNFSEYSKTNPUAZ-UHFFFAOYSA-N
MW312.74 g/mol
LogP1.50
Rot. Bonds4

About 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide

4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (PubChem CID 171130907) has the molecular formula C12H14ClFN6O and a molecular weight of 312.74 g/mol. Its IUPAC name is 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
PubChem CID171130907
Molecular FormulaC12H14ClFN6O
Molecular Weight312.74 g/mol
Exact Mass312.09
IUPAC Name4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
SMILESCCn1cc(Cl)c(C(=O)NN=Cc2c(C)nn(C)c2F)n1
InChIInChI=1S/C12H14ClFN6O/c1-4-20-6-9(13)10(18-20)12(21)16-15-5-8-7(2)17-19(3)11(8)14/h5-6H,4H2,1-3H3,(H,16,21)
InChIKeyCNFSEYSKTNPUAZ-UHFFFAOYSA-N
XLogP1.50
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 ≤ 51.50
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-methylpyrazol-1-yl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 124848254
4-bromo-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]benzamide
CID 119055885
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 171130986
N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-4-pyrrol-1-ylbenzamide
CID 124854830
4-chloro-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 171131005
1-ethyl-N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-3,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 119055927
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 119055807
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1-ethylpyrazole-3-carboxamide
CID 19263512
2-(difluoromethyl)-N-[(Z)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide
CID 124842333
4-bromo-5-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 171131019
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)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
CID 119055887

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide (CID 171130907) is 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is CCn1cc(Cl)c(C(=O)NN=Cc2c(C)nn(C)c2F)n1.
What is the InChIKey of 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
The InChIKey is CNFSEYSKTNPUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN6O/c1-4-20-6-9(13)10(18-20)12(21)16-15-5-8-7(2)17-19(3)11(8)14/h5-6H,4H2,1-3H3,(H,16,21).
What are the key properties of 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide?
4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide has a molecular weight of 312.74 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-N-[(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]pyrazole-3-carboxamide is sourced from PubChem (CID 171130907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).