methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

C25H23ClFN3O3 — CID 122458006

IUPACmethyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2N(C)CCC3)c(F)c1
InChIInChI=1S/C25H23ClFN3O3/c1-29-12-4-7-20-23(29)22(17-11-10-15(13-19(17)27)25(32)33-2)28-30(20)24(31)21-16(14-8-9-14)5-3-6-18(21)26/h3,5-6,10-11,13-14H,4,7-9,12H2,1-2H3
InChIKeySBJSROJQSDWBQU-UHFFFAOYSA-N
MW467.93 g/mol
LogP5.08
Rot. Bonds4

About methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate

methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (PubChem CID 122458006) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
PubChem CID122458006
Molecular FormulaC25H23ClFN3O3
Molecular Weight467.93 g/mol
Exact Mass467.14
IUPAC Namemethyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2N(C)CCC3)c(F)c1
InChIInChI=1S/C25H23ClFN3O3/c1-29-12-4-7-20-23(29)22(17-11-10-15(13-19(17)27)25(32)33-2)28-30(20)24(31)21-16(14-8-9-14)5-3-6-18(21)26/h3,5-6,10-11,13-14H,4,7-9,12H2,1-2H3
InChIKeySBJSROJQSDWBQU-UHFFFAOYSA-N
XLogP5.08
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.93
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate (CID 122458006) is methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2N(C)CCC3)c(F)c1.
What is the InChIKey of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
The InChIKey is SBJSROJQSDWBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-29-12-4-7-20-23(29)22(17-11-10-15(13-19(17)27)25(32)33-2)28-30(20)24(31)21-16(14-8-9-14)5-3-6-18(21)26/h3,5-6,10-11,13-14H,4,7-9,12H2,1-2H3.
What are the key properties of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate?
methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate has a molecular weight of 467.93 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-4-methyl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122458006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).