1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine

C18H19ClFN3O — CID 147321759

IUPAC1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
SMILESCN1C=c2c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=CC1F
InChIInChI=1S/C18H19ClFN3O/c1-22-11-16-15(10-17(22)20)18(12-6-8-24-9-7-12)21-23(16)14-4-2-13(19)3-5-14/h2-5,10-12,17H,6-9H2,1H3
InChIKeyCZYBXVUABXWONE-UHFFFAOYSA-N
MW347.82 g/mol
LogP2.18
Rot. Bonds2

About 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine

1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine (PubChem CID 147321759) has the molecular formula C18H19ClFN3O and a molecular weight of 347.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
PubChem CID147321759
Molecular FormulaC18H19ClFN3O
Molecular Weight347.82 g/mol
Exact Mass347.12
IUPAC Name1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine
SMILESCN1C=c2c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=CC1F
InChIInChI=1S/C18H19ClFN3O/c1-22-11-16-15(10-17(22)20)18(12-6-8-24-9-7-12)21-23(16)14-4-2-13(19)3-5-14/h2-5,10-12,17H,6-9H2,1H3
InChIKeyCZYBXVUABXWONE-UHFFFAOYSA-N
XLogP2.18
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(2-fluoroprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905339
1-(4-Chlorophenyl)-5-fluoro-3-(oxan-4-yl)-7,8-dihydrocycloocta[c]pyrazole
CID 123923174
1-(4-chlorophenyl)-3-(oxan-4-yl)-6H-pyrazolo[3,4-c]pyridin-5-one
CID 67417003
(2E)-1-(4-chlorophenyl)-N-ethenyl-2-ethylidene-4-(oxan-4-yl)pyrrol-3-imine
CID 68243925
(5E)-1-(4-chlorophenyl)-N-ethenyl-5-ethylidene-3-(oxan-4-yl)pyrazol-4-imine
CID 68244206
1'-(4-chlorophenyl)-3'-ethoxyspiro[1-azabicyclo[2.2.2]octane-3,5'-4H-pyrazole]
CID 68994775
ethyl 4-[(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-4-prop-2-enylidenepyrazol-3-yl]piperidine-1-carboxylate
CID 88905343
(4E,5E)-1-(4-chlorophenyl)-5-ethylidene-3-(oxan-4-yl)-4-prop-2-enylidenepyrazole
CID 88905514
(4Z,5E)-1-(4-chlorophenyl)-5-ethylidene-4-(1-methoxyprop-2-enylidene)-3-(oxan-4-yl)pyrazole
CID 88905515
2-(4-Chlorophenyl)-5-(oxan-4-yl)-3,4-dihydropyrazole
CID 117748613
methyl (2E)-2-[1-(4-chlorophenyl)-5-methylidene-3-(oxan-4-yl)pyrazol-4-ylidene]ethanimidate
CID 118586511
2-(2-chlorophenyl)-5-(3-ethoxypropyl)-6,7-dihydro-3H-pyrazolo[4,3-c]pyridine
CID 123218003

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine (CID 147321759) is 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine is CN1C=c2c(c(C3CCOCC3)nn2-c2ccc(Cl)cc2)=CC1F.
What is the InChIKey of 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine?
The InChIKey is CZYBXVUABXWONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN3O/c1-22-11-16-15(10-17(22)20)18(12-6-8-24-9-7-12)21-23(16)14-4-2-13(19)3-5-14/h2-5,10-12,17H,6-9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine?
1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine has a molecular weight of 347.82 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-fluoro-6-methyl-3-(oxan-4-yl)-5H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 147321759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).