5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide

C25H22FN5O2 — CID 23593921

IUPAC5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc(/C=N/OCc2ccccn2)cc1
InChIInChI=1S/C25H22FN5O2/c1-17-23(24(26)31(2)30-17)25(32)29-22-9-4-3-8-21(22)19-12-10-18(11-13-19)15-28-33-16-20-7-5-6-14-27-20/h3-15H,16H2,1-2H3,(H,29,32)/b28-15+
InChIKeyXZGAUKNBBGBVIJ-RWPZCVJISA-N
MW443.48 g/mol
LogP4.73
Rot. Bonds7

About 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide

5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide (PubChem CID 23593921) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
PubChem CID23593921
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc(/C=N/OCc2ccccn2)cc1
InChIInChI=1S/C25H22FN5O2/c1-17-23(24(26)31(2)30-17)25(32)29-22-9-4-3-8-21(22)19-12-10-18(11-13-19)15-28-33-16-20-7-5-6-14-27-20/h3-15H,16H2,1-2H3,(H,29,32)/b28-15+
InChIKeyXZGAUKNBBGBVIJ-RWPZCVJISA-N
XLogP4.73
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.73
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 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide?
The IUPAC name of 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide (CID 23593921) is 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide is Cc1nn(C)c(F)c1C(=O)Nc1ccccc1-c1ccc(/C=N/OCc2ccccn2)cc1.
What is the InChIKey of 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide?
The InChIKey is XZGAUKNBBGBVIJ-RWPZCVJISA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-17-23(24(26)31(2)30-17)25(32)29-22-9-4-3-8-21(22)19-12-10-18(11-13-19)15-28-33-16-20-7-5-6-14-27-20/h3-15H,16H2,1-2H3,(H,29,32)/b28-15+.
What are the key properties of 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide?
5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1,3-dimethyl-N-[2-[4-[(E)-pyridin-2-ylmethoxyiminomethyl]phenyl]phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 23593921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).