methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

C22H17ClFN3O2 — CID 118259248

IUPACmethyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(Cc3c(C)cccc3Cl)c3cccnc23)c(F)c1
InChIInChI=1S/C22H17ClFN3O2/c1-13-5-3-6-17(23)16(13)12-27-19-7-4-10-25-21(19)20(26-27)15-9-8-14(11-18(15)24)22(28)29-2/h3-11H,12H2,1-2H3
InChIKeyWDSHYTZHDZBFAF-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.03
Rot. Bonds4

About methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 118259248) has the molecular formula C22H17ClFN3O2 and a molecular weight of 409.85 g/mol. Its IUPAC name is methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
PubChem CID118259248
Molecular FormulaC22H17ClFN3O2
Molecular Weight409.85 g/mol
Exact Mass409.10
IUPAC Namemethyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(Cc3c(C)cccc3Cl)c3cccnc23)c(F)c1
InChIInChI=1S/C22H17ClFN3O2/c1-13-5-3-6-17(23)16(13)12-27-19-7-4-10-25-21(19)20(26-27)15-9-8-14(11-18(15)24)22(28)29-2/h3-11H,12H2,1-2H3
InChIKeyWDSHYTZHDZBFAF-UHFFFAOYSA-N
XLogP5.03
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (CID 118259248) is methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(Cc3c(C)cccc3Cl)c3cccnc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is WDSHYTZHDZBFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2/c1-13-5-3-6-17(23)16(13)12-27-19-7-4-10-25-21(19)20(26-27)15-9-8-14(11-18(15)24)22(28)29-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 409.85 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[(2-chloro-6-methylphenyl)methyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 118259248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).