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

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Related Compounds

methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90041617
methyl 4-[1-(2-chloro-6-prop-1-enylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 123353151
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
methyl 4-[6-(2-amino-2-oxoethyl)-1-[2-methyl-6-(trifluoromethyl)benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 163930810
methyl 1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]pyrazolo[4,3-b]pyridine-3-carboxylate
CID 130430062
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
4-[1-[2-chloro-6-[(E)-prop-1-enyl]benzoyl]pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoic acid
CID 73296833
methyl 8-(3-chloro-2-pyridinyl)naphthalene-2-carboxylate
CID 58553621
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 118285943
4-(3-chloro-2-pyridinyl)-3-fluorobenzoic acid
CID 69201249
methyl 4-(3-chloro-4-fluorophenyl)-3-fluorobenzoate
CID 75488399

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).