5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one

C21H18FN5O3 — CID 155569378

IUPAC5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one
SMILESCNc1cc(-c2ccc3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3c2)cn(C)c1=O
InChIInChI=1S/C21H18FN5O3/c1-23-18-8-16(12-25(2)21(18)28)14-4-5-15-10-24-26(19(15)9-14)11-13-3-6-17(22)20(7-13)27(29)30/h3-10,12,23H,11H2,1-2H3
InChIKeyXRCDGRLBEHOWFD-UHFFFAOYSA-N
MW407.41 g/mol
LogP3.54
Rot. Bonds5

About 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one

5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one (PubChem CID 155569378) has the molecular formula C21H18FN5O3 and a molecular weight of 407.41 g/mol. Its IUPAC name is 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one.

Molecular Properties

Compound Name5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one
PubChem CID155569378
Molecular FormulaC21H18FN5O3
Molecular Weight407.41 g/mol
Exact Mass407.14
IUPAC Name5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one
SMILESCNc1cc(-c2ccc3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3c2)cn(C)c1=O
InChIInChI=1S/C21H18FN5O3/c1-23-18-8-16(12-25(2)21(18)28)14-4-5-15-10-24-26(19(15)9-14)11-13-3-6-17(22)20(7-13)27(29)30/h3-10,12,23H,11H2,1-2H3
InChIKeyXRCDGRLBEHOWFD-UHFFFAOYSA-N
XLogP3.54
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one?
The IUPAC name of 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one (CID 155569378) is 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one.
What is the SMILES notation for 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one?
The canonical SMILES for 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one is CNc1cc(-c2ccc3cnn(Cc4ccc(F)c([N+](=O)[O-])c4)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one?
The InChIKey is XRCDGRLBEHOWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3/c1-23-18-8-16(12-25(2)21(18)28)14-4-5-15-10-24-26(19(15)9-14)11-13-3-6-17(22)20(7-13)27(29)30/h3-10,12,23H,11H2,1-2H3.
What are the key properties of 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one?
5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one has a molecular weight of 407.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-fluoro-3-nitrophenyl)methyl]indazol-6-yl]-1-methyl-3-(methylamino)pyridin-2-one is sourced from PubChem (CID 155569378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).