methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

C17H17F2N3O3 — CID 45249974

IUPACmethyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H17F2N3O3/c1-25-16(24)5-4-15(23)22-7-6-14-11(9-22)17(21-20-14)10-2-3-12(18)13(19)8-10/h2-3,8H,4-7,9H2,1H3,(H,20,21)
InChIKeyHSQHAXSRYPTHSU-UHFFFAOYSA-N
MW349.34 g/mol
LogP2.19
Rot. Bonds4

About methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate

methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate (PubChem CID 45249974) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
PubChem CID45249974
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C17H17F2N3O3/c1-25-16(24)5-4-15(23)22-7-6-14-11(9-22)17(21-20-14)10-2-3-12(18)13(19)8-10/h2-3,8H,4-7,9H2,1H3,(H,20,21)
InChIKeyHSQHAXSRYPTHSU-UHFFFAOYSA-N
XLogP2.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate (CID 45249974) is methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate?
The InChIKey is HSQHAXSRYPTHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-25-16(24)5-4-15(23)22-7-6-14-11(9-22)17(21-20-14)10-2-3-12(18)13(19)8-10/h2-3,8H,4-7,9H2,1H3,(H,20,21).
What are the key properties of methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate?
methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate has a molecular weight of 349.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanoate is sourced from PubChem (CID 45249974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).