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

C17H17FN6O2 — CID 119055917

IUPACN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C17H17FN6O2/c1-12-14(16(18)23(2)21-12)10-19-20-17(25)15-8-9-24(22-15)11-26-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,25)/b19-10+
InChIKeyFKEFXBZGHHBABY-VXLYETTFSA-N
MW356.36 g/mol
LogP1.86
Rot. Bonds6

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

N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide (PubChem CID 119055917) has the molecular formula C17H17FN6O2 and a molecular weight of 356.36 g/mol. Its IUPAC name is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide
PubChem CID119055917
Molecular FormulaC17H17FN6O2
Molecular Weight356.36 g/mol
Exact Mass356.14
IUPAC NameN-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide
SMILESCc1nn(C)c(F)c1/C=N/NC(=O)c1ccn(COc2ccccc2)n1
InChIInChI=1S/C17H17FN6O2/c1-12-14(16(18)23(2)21-12)10-19-20-17(25)15-8-9-24(22-15)11-26-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,25)/b19-10+
InChIKeyFKEFXBZGHHBABY-VXLYETTFSA-N
XLogP1.86
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 35325968
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CID 35326014
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide (CID 119055917) is N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide is Cc1nn(C)c(F)c1/C=N/NC(=O)c1ccn(COc2ccccc2)n1.
What is the InChIKey of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide?
The InChIKey is FKEFXBZGHHBABY-VXLYETTFSA-N. The full InChI is InChI=1S/C17H17FN6O2/c1-12-14(16(18)23(2)21-12)10-19-20-17(25)15-8-9-24(22-15)11-26-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,25)/b19-10+.
What are the key properties of N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide?
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide has a molecular weight of 356.36 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1-(phenoxymethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 119055917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).