[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine

C19H21FN5+ — CID 140790921

IUPAC[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc(Cn2ncc3cc[n+](C)cc32)c(F)c1)N1CCCC1
InChIInChI=1S/C19H21FN5/c1-23-9-6-15-11-22-25(18(15)13-23)12-16-5-4-14(10-17(16)20)19(21)24-7-2-3-8-24/h4-6,9-11,13,21H,2-3,7-8,12H2,1H3/q+1/b21-19-
InChIKeyWFWXAMFTXOJXIZ-VZCXRCSSSA-N
MW338.41 g/mol
LogP2.47
Rot. Bonds3

About [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine

[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine (PubChem CID 140790921) has the molecular formula C19H21FN5+ and a molecular weight of 338.41 g/mol. Its IUPAC name is [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
PubChem CID140790921
Molecular FormulaC19H21FN5+
Molecular Weight338.41 g/mol
Exact Mass338.18
IUPAC Name[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1ccc(Cn2ncc3cc[n+](C)cc32)c(F)c1)N1CCCC1
InChIInChI=1S/C19H21FN5/c1-23-9-6-15-11-22-25(18(15)13-23)12-16-5-4-14(10-17(16)20)19(21)24-7-2-3-8-24/h4-6,9-11,13,21H,2-3,7-8,12H2,1H3/q+1/b21-19-
InChIKeyWFWXAMFTXOJXIZ-VZCXRCSSSA-N
XLogP2.47
TPSA48.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
The IUPAC name of [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine (CID 140790921) is [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
The canonical SMILES for [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1ccc(Cn2ncc3cc[n+](C)cc32)c(F)c1)N1CCCC1.
What is the InChIKey of [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
The InChIKey is WFWXAMFTXOJXIZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H21FN5/c1-23-9-6-15-11-22-25(18(15)13-23)12-16-5-4-14(10-17(16)20)19(21)24-7-2-3-8-24/h4-6,9-11,13,21H,2-3,7-8,12H2,1H3/q+1/b21-19-.
What are the key properties of [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine has a molecular weight of 338.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 140790921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).