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

C21H17F2N3O2 — CID 45219196

IUPAC[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(C1Cc2ccccc2O1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C21H17F2N3O2/c22-15-6-5-13(9-16(15)23)20-14-11-26(8-7-17(14)24-25-20)21(27)19-10-12-3-1-2-4-18(12)28-19/h1-6,9,19H,7-8,10-11H2,(H,24,25)
InChIKeyDHCORLXHWXXPSZ-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.24
Rot. Bonds2

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

[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone (PubChem CID 45219196) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
PubChem CID45219196
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC Name[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone
SMILESO=C(C1Cc2ccccc2O1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1
InChIInChI=1S/C21H17F2N3O2/c22-15-6-5-13(9-16(15)23)20-14-11-26(8-7-17(14)24-25-20)21(27)19-10-12-3-1-2-4-18(12)28-19/h1-6,9,19H,7-8,10-11H2,(H,24,25)
InChIKeyDHCORLXHWXXPSZ-UHFFFAOYSA-N
XLogP3.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone (CID 45219196) is [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone is O=C(C1Cc2ccccc2O1)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1.
What is the InChIKey of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
The InChIKey is DHCORLXHWXXPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c22-15-6-5-13(9-16(15)23)20-14-11-26(8-7-17(14)24-25-20)21(27)19-10-12-3-1-2-4-18(12)28-19/h1-6,9,19H,7-8,10-11H2,(H,24,25).
What are the key properties of [3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone?
[3-(3,4-difluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1-benzofuran-2-yl)methanone has a molecular weight of 381.38 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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]-(2,3-dihydro-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 45219196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).