[2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium

C25H31ClFN4O2+ — CID 123555750

IUPAC[2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium
SMILESCCCCC(CC)C(=O)CCCc1ncc2c(=O)n(-c3ccc(Cl)cc3F)n(C)c2c1C=[NH2+]
InChIInChI=1S/C25H30ClFN4O2/c1-4-6-8-16(5-2)23(32)10-7-9-21-18(14-28)24-19(15-29-21)25(33)31(30(24)3)22-12-11-17(26)13-20(22)27/h11-16,28H,4-10H2,1-3H3/p+1
InChIKeyABFCIZTYYAOSHM-UHFFFAOYSA-O
MW474.00 g/mol
LogP3.80
Rot. Bonds11

About [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium

[2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium (PubChem CID 123555750) has the molecular formula C25H31ClFN4O2+ and a molecular weight of 474.00 g/mol. Its IUPAC name is [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium.

Molecular Properties

Compound Name[2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium
PubChem CID123555750
Molecular FormulaC25H31ClFN4O2+
Molecular Weight474.00 g/mol
Exact Mass473.21
IUPAC Name[2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium
SMILESCCCCC(CC)C(=O)CCCc1ncc2c(=O)n(-c3ccc(Cl)cc3F)n(C)c2c1C=[NH2+]
InChIInChI=1S/C25H30ClFN4O2/c1-4-6-8-16(5-2)23(32)10-7-9-21-18(14-28)24-19(15-29-21)25(33)31(30(24)3)22-12-11-17(26)13-20(22)27/h11-16,28H,4-10H2,1-3H3/p+1
InChIKeyABFCIZTYYAOSHM-UHFFFAOYSA-O
XLogP3.80
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.00
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chloro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one
CID 128064
8-Chloro-2-phenyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one
CID 10379792
2-(4-Fluoro-phenyl)-2,5,6,7,8,9-hexahydro-pyrazolo[4,3-c]quinolin-3-one
CID 44342846
N-(2-chlorophenyl)-5-(dimethylamino)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 46882616
7-Acetyl-2-trifluoromethylpyrazolo[1,5-a]pyridine-4-carboxylic acid (3,5-dichloropyridin-4-yl)amide
CID 59227409
N-(2-chloro-4-pyridinyl)-2-phenylpyrazolo[1,5-a]pyridine-6-carboxamide
CID 165368478
N-(4-chlorophenyl)-3-(4-fluorobenzoyl)-2-methyl-1-indolizinecarboxamide
CID 1211549
8-chloro-2-(4-chlorophenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
CID 9996698
(2E)-2-[6-(4-chlorophenyl)-5-oxopyrrolo[3,4-b]pyridin-7-ylidene]-N,N-dipropylacetamide
CID 10500208
2-[6-(4-chlorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]-N,N-dihexylacetamide
CID 10742972
6-(4-Chlorophenyl)-6,7-dihydro-5-oxo-N,N-dipropyl-5H-pyrrolo[3,4-b]pyridine-7-acetamide
CID 10786355
N-(4-chloro-3-(1-methyl-1H-pyrazol-3-yl)phenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
CID 45485773

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium?
The IUPAC name of [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium (CID 123555750) is [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium.
What is the SMILES notation for [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium?
The canonical SMILES for [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium is CCCCC(CC)C(=O)CCCc1ncc2c(=O)n(-c3ccc(Cl)cc3F)n(C)c2c1C=[NH2+].
What is the InChIKey of [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium?
The InChIKey is ABFCIZTYYAOSHM-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H30ClFN4O2/c1-4-6-8-16(5-2)23(32)10-7-9-21-18(14-28)24-19(15-29-21)25(33)31(30(24)3)22-12-11-17(26)13-20(22)27/h11-16,28H,4-10H2,1-3H3/p+1.
What are the key properties of [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium?
[2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium has a molecular weight of 474.00 g/mol, XLogP of 3.80, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluorophenyl)-6-(5-ethyl-4-oxononyl)-1-methyl-3-oxopyrazolo[4,3-c]pyridin-7-yl]methylideneazanium is sourced from PubChem (CID 123555750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).