[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone

C19H21ClFN4O+ — CID 170244181

IUPAC[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone
SMILESC=[N+]1N=C(C(=O)N2CCC(c3cc(F)ccc3Cl)CC2)C2=C1CNCC2
InChIInChI=1S/C19H21ClFN4O/c1-24-17-11-22-7-4-14(17)18(23-24)19(26)25-8-5-12(6-9-25)15-10-13(21)2-3-16(15)20/h2-3,10,12,22H,1,4-9,11H2/q+1
InChIKeyFKWSOZFDHMJXTH-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.52
Rot. Bonds2

About [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone

[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone (PubChem CID 170244181) has the molecular formula C19H21ClFN4O+ and a molecular weight of 375.86 g/mol. Its IUPAC name is [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone.

Molecular Properties

Compound Name[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone
PubChem CID170244181
Molecular FormulaC19H21ClFN4O+
Molecular Weight375.86 g/mol
Exact Mass375.14
IUPAC Name[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone
SMILESC=[N+]1N=C(C(=O)N2CCC(c3cc(F)ccc3Cl)CC2)C2=C1CNCC2
InChIInChI=1S/C19H21ClFN4O/c1-24-17-11-22-7-4-14(17)18(23-24)19(26)25-8-5-12(6-9-25)15-10-13(21)2-3-16(15)20/h2-3,10,12,22H,1,4-9,11H2/q+1
InChIKeyFKWSOZFDHMJXTH-UHFFFAOYSA-N
XLogP2.52
TPSA47.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 123169916
CID 123169916
1-[1-[4-(2-chloro-5-fluorophenyl)piperidine-1-carbonyl]-3,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-5-yl]ethanone
CID 167610136
[4-(5-fluoro-2-methylphenyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridin-3-yl)methanone
CID 144955092
(3R)-3-(2-chloro-5-fluorophenyl)pyrrolidine
CID 96760582
3-(2-chloro-5-fluorophenyl)pyrrolidine
CID 82607556
[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]piperidin-1-yl]-(4,5,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-1-yl)methanone
CID 167682590
(2-chloro-5-fluorophenyl)-[4-[5-methyl-4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 53168372
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419
(2-chloro-5-fluorophenyl)-[4-[5-methyl-4-(morpholine-4-carbonyl)-1,3-oxazol-2-yl]piperidin-1-yl]methanone
CID 53168417
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(2-chloro-4-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259329
(2,4-dichlorophenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120823234

Frequently Asked Questions

What is the IUPAC name of [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone?
The IUPAC name of [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone (CID 170244181) is [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone.
What is the SMILES notation for [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone?
The canonical SMILES for [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone is C=[N+]1N=C(C(=O)N2CCC(c3cc(F)ccc3Cl)CC2)C2=C1CNCC2.
What is the InChIKey of [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone?
The InChIKey is FKWSOZFDHMJXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFN4O/c1-24-17-11-22-7-4-14(17)18(23-24)19(26)25-8-5-12(6-9-25)15-10-13(21)2-3-16(15)20/h2-3,10,12,22H,1,4-9,11H2/q+1.
What are the key properties of [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone?
[4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone has a molecular weight of 375.86 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chloro-5-fluorophenyl)piperidin-1-yl]-(1-methylidene-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-ium-3-yl)methanone is sourced from PubChem (CID 170244181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).