[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone

C19H18FN3O2S — CID 25286480

IUPAC[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCc3[nH]nc(-c4cccc(F)c4)c3C2)o1
InChIInChI=1S/C19H18FN3O2S/c1-26-11-14-5-6-17(25-14)19(24)23-8-7-16-15(10-23)18(22-21-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyMBVOEPSTHFDIGI-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.87
Rot. Bonds4

About [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone

[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone (PubChem CID 25286480) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
PubChem CID25286480
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
SMILESCSCc1ccc(C(=O)N2CCc3[nH]nc(-c4cccc(F)c4)c3C2)o1
InChIInChI=1S/C19H18FN3O2S/c1-26-11-14-5-6-17(25-14)19(24)23-8-7-16-15(10-23)18(22-21-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyMBVOEPSTHFDIGI-UHFFFAOYSA-N
XLogP3.87
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The IUPAC name of [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone (CID 25286480) is [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The canonical SMILES for [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone is CSCc1ccc(C(=O)N2CCc3[nH]nc(-c4cccc(F)c4)c3C2)o1.
What is the InChIKey of [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
The InChIKey is MBVOEPSTHFDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-26-11-14-5-6-17(25-14)19(24)23-8-7-16-15(10-23)18(22-21-16)12-3-2-4-13(20)9-12/h2-6,9H,7-8,10-11H2,1H3,(H,21,22).
What are the key properties of [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone?
[3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 25286480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).