[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone

C17H18FN3OS — CID 74583847

IUPAC[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2NNC(c3ccccc3F)C2C1
InChIInChI=1S/C17H18FN3OS/c18-14-4-2-1-3-12(14)16-13-9-21(7-5-15(13)19-20-16)17(22)11-6-8-23-10-11/h1-4,6,8,10,13,15-16,19-20H,5,7,9H2
InChIKeyNVWUGKYPJBHYCR-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.57
Rot. Bonds2

About [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone

[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone (PubChem CID 74583847) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone
PubChem CID74583847
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCC2NNC(c3ccccc3F)C2C1
InChIInChI=1S/C17H18FN3OS/c18-14-4-2-1-3-12(14)16-13-9-21(7-5-15(13)19-20-16)17(22)11-6-8-23-10-11/h1-4,6,8,10,13,15-16,19-20H,5,7,9H2
InChIKeyNVWUGKYPJBHYCR-UHFFFAOYSA-N
XLogP2.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The IUPAC name of [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone (CID 74583847) is [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCC2NNC(c3ccccc3F)C2C1.
What is the InChIKey of [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone?
The InChIKey is NVWUGKYPJBHYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-14-4-2-1-3-12(14)16-13-9-21(7-5-15(13)19-20-16)17(22)11-6-8-23-10-11/h1-4,6,8,10,13,15-16,19-20H,5,7,9H2.
What are the key properties of [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone?
[3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone has a molecular weight of 331.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 74583847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).