1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine

C19H24ClFN5O+ — CID 161066596

IUPAC1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine
SMILES[H]/N=C(\COC1CCNC1)c1cc(F)c(CN2CCn3c2cc[n+]3C)c(Cl)c1
InChIInChI=1S/C19H24ClFN5O/c1-24-5-3-19-25(6-7-26(19)24)11-15-16(20)8-13(9-17(15)21)18(22)12-27-14-2-4-23-10-14/h3,5,8-9,14,22-23H,2,4,6-7,10-12H2,1H3/q+1/b22-18+
InChIKeyQWASZBPRABCPOM-RELWKKBWSA-N
MW392.89 g/mol
LogP1.87
Rot. Bonds6

About 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine

1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine (PubChem CID 161066596) has the molecular formula C19H24ClFN5O+ and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine.

Molecular Properties

Compound Name1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine
PubChem CID161066596
Molecular FormulaC19H24ClFN5O+
Molecular Weight392.89 g/mol
Exact Mass392.16
IUPAC Name1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine
SMILES[H]/N=C(\COC1CCNC1)c1cc(F)c(CN2CCn3c2cc[n+]3C)c(Cl)c1
InChIInChI=1S/C19H24ClFN5O/c1-24-5-3-19-25(6-7-26(19)24)11-15-16(20)8-13(9-17(15)21)18(22)12-27-14-2-4-23-10-14/h3,5,8-9,14,22-23H,2,4,6-7,10-12H2,1H3/q+1/b22-18+
InChIKeyQWASZBPRABCPOM-RELWKKBWSA-N
XLogP1.87
TPSA57.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine?
The IUPAC name of 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine (CID 161066596) is 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine.
What is the SMILES notation for 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine?
The canonical SMILES for 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine is [H]/N=C(\COC1CCNC1)c1cc(F)c(CN2CCn3c2cc[n+]3C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine?
The InChIKey is QWASZBPRABCPOM-RELWKKBWSA-N. The full InChI is InChI=1S/C19H24ClFN5O/c1-24-5-3-19-25(6-7-26(19)24)11-15-16(20)8-13(9-17(15)21)18(22)12-27-14-2-4-23-10-14/h3,5,8-9,14,22-23H,2,4,6-7,10-12H2,1H3/q+1/b22-18+.
What are the key properties of 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine?
1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine has a molecular weight of 392.89 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-2-pyrrolidin-3-yloxyethanimine is sourced from PubChem (CID 161066596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).