[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone

C20H17F2N3O3 — CID 56738939

IUPAC[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3[nH]nc(-c4ccc(F)c(F)c4)c3C2)c(O)c1
InChIInChI=1S/C20H17F2N3O3/c1-28-12-3-4-13(18(26)9-12)20(27)25-7-6-17-14(10-25)19(24-23-17)11-2-5-15(21)16(22)8-11/h2-5,8-9,26H,6-7,10H2,1H3,(H,23,24)
InChIKeyLIMBGMGQKQONAA-UHFFFAOYSA-N
MW385.37 g/mol
LogP3.27
Rot. Bonds3

About [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone

[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone (PubChem CID 56738939) has the molecular formula C20H17F2N3O3 and a molecular weight of 385.37 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone
PubChem CID56738939
Molecular FormulaC20H17F2N3O3
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCc3[nH]nc(-c4ccc(F)c(F)c4)c3C2)c(O)c1
InChIInChI=1S/C20H17F2N3O3/c1-28-12-3-4-13(18(26)9-12)20(27)25-7-6-17-14(10-25)19(24-23-17)11-2-5-15(21)16(22)8-11/h2-5,8-9,26H,6-7,10H2,1H3,(H,23,24)
InChIKeyLIMBGMGQKQONAA-UHFFFAOYSA-N
XLogP3.27
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The IUPAC name of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone (CID 56738939) is [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone.
What is the SMILES notation for [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The canonical SMILES for [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCc3[nH]nc(-c4ccc(F)c(F)c4)c3C2)c(O)c1.
What is the InChIKey of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
The InChIKey is LIMBGMGQKQONAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3/c1-28-12-3-4-13(18(26)9-12)20(27)25-7-6-17-14(10-25)19(24-23-17)11-2-5-15(21)16(22)8-11/h2-5,8-9,26H,6-7,10H2,1H3,(H,23,24).
What are the key properties of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone?
[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone has a molecular weight of 385.37 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2-hydroxy-4-methoxyphenyl)methanone is sourced from PubChem (CID 56738939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).