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

C18H22ClFN5+ — CID 140790786

IUPAC[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1cc(F)c(CN2CCn3c2cc[n+]3C)c(Cl)c1)N1CCCC1
InChIInChI=1S/C18H22ClFN5/c1-22-7-4-17-24(8-9-25(17)22)12-14-15(19)10-13(11-16(14)20)18(21)23-5-2-3-6-23/h4,7,10-11,21H,2-3,5-6,8-9,12H2,1H3/q+1/b21-18-
InChIKeyCDKRPCMTNYRNRR-UZYVYHOESA-N
MW362.86 g/mol
LogP2.55
Rot. Bonds3

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

[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine (PubChem CID 140790786) has the molecular formula C18H22ClFN5+ and a molecular weight of 362.86 g/mol. Its IUPAC name is [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine.

Molecular Properties

Compound Name[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
PubChem CID140790786
Molecular FormulaC18H22ClFN5+
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
SMILES[H]/N=C(/c1cc(F)c(CN2CCn3c2cc[n+]3C)c(Cl)c1)N1CCCC1
InChIInChI=1S/C18H22ClFN5/c1-22-7-4-17-24(8-9-25(17)22)12-14-15(19)10-13(11-16(14)20)18(21)23-5-2-3-6-23/h4,7,10-11,21H,2-3,5-6,8-9,12H2,1H3/q+1/b21-18-
InChIKeyCDKRPCMTNYRNRR-UZYVYHOESA-N
XLogP2.55
TPSA39.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.55
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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Related Compounds

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
(3-chloro-4-fluorophenyl)-pyrrolidin-1-ylmethanimine
CID 63179175
[3-chloro-5-fluoro-4-[[(2E)-2-[(Z)-hex-2-enylidene]imidazolidin-1-yl]methyl]phenyl]-piperidin-1-ylmethanimine;ethane
CID 145324094
[3-chloro-5-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
CID 140790720
[3-fluoro-4-[(6-methylpyrazolo[5,4-c]pyridin-6-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
CID 140790921
(4-fluoro-2-methylphenyl)-pyrrolidin-1-ylmethanimine
CID 81277234
3-chloro-5-fluoro-4-[(5-propyl-3,5-dihydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]benzenecarboximidamide
CID 129239007
[4-[(5-ethyl-3,5-dihydro-2H-imidazo[1,2-a]pyridin-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine
CID 145324349
(4-methoxyphenyl)-pyrrolidin-1-ylmethanimine
CID 11788947
(3,4-dimethoxyphenyl)-piperidin-1-ylmethanimine
CID 63179479
[3-fluoro-4-[(5-methylpyrrolo[3,2-c]pyridin-5-ium-1-yl)methyl]phenyl]-piperazin-1-ylmethanimine
CID 140790915
3-chloro-N'-cyclopropyl-5-fluoro-4-[(6-methylpyrrolo[2,3-c]pyridin-6-ium-1-yl)methyl]benzenecarboximidamide
CID 140790782

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
The IUPAC name of [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine (CID 140790786) is [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine.
What is the SMILES notation for [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
The canonical SMILES for [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine is [H]/N=C(/c1cc(F)c(CN2CCn3c2cc[n+]3C)c(Cl)c1)N1CCCC1.
What is the InChIKey of [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
The InChIKey is CDKRPCMTNYRNRR-UZYVYHOESA-N. The full InChI is InChI=1S/C18H22ClFN5/c1-22-7-4-17-24(8-9-25(17)22)12-14-15(19)10-13(11-16(14)20)18(21)23-5-2-3-6-23/h4,7,10-11,21H,2-3,5-6,8-9,12H2,1H3/q+1/b21-18-.
What are the key properties of [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine?
[3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine has a molecular weight of 362.86 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-fluoro-4-[(5-methyl-2,3-dihydroimidazo[1,2-b]pyrazol-5-ium-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanimine is sourced from PubChem (CID 140790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).