5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline

C21H23FN4O3S — CID 171674028

IUPAC5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline
SMILESCCc1ccc(OC)c(S(=O)(=O)N2CCc3[nH]nc(-c4ccc(F)c(N)c4)c3C2)c1
InChIInChI=1S/C21H23FN4O3S/c1-3-13-4-7-19(29-2)20(10-13)30(27,28)26-9-8-18-15(12-26)21(25-24-18)14-5-6-16(22)17(23)11-14/h4-7,10-11H,3,8-9,12,23H2,1-2H3,(H,24,25)
InChIKeyDJWGGFMWIDLDQV-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.12
Rot. Bonds5

About 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline

5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline (PubChem CID 171674028) has the molecular formula C21H23FN4O3S and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline
PubChem CID171674028
Molecular FormulaC21H23FN4O3S
Molecular Weight430.51 g/mol
Exact Mass430.15
IUPAC Name5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline
SMILESCCc1ccc(OC)c(S(=O)(=O)N2CCc3[nH]nc(-c4ccc(F)c(N)c4)c3C2)c1
InChIInChI=1S/C21H23FN4O3S/c1-3-13-4-7-19(29-2)20(10-13)30(27,28)26-9-8-18-15(12-26)21(25-24-18)14-5-6-16(22)17(23)11-14/h4-7,10-11H,3,8-9,12,23H2,1-2H3,(H,24,25)
InChIKeyDJWGGFMWIDLDQV-UHFFFAOYSA-N
XLogP3.12
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline?
The IUPAC name of 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline (CID 171674028) is 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline.
What is the SMILES notation for 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline?
The canonical SMILES for 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline is CCc1ccc(OC)c(S(=O)(=O)N2CCc3[nH]nc(-c4ccc(F)c(N)c4)c3C2)c1.
What is the InChIKey of 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline?
The InChIKey is DJWGGFMWIDLDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S/c1-3-13-4-7-19(29-2)20(10-13)30(27,28)26-9-8-18-15(12-26)21(25-24-18)14-5-6-16(22)17(23)11-14/h4-7,10-11H,3,8-9,12,23H2,1-2H3,(H,24,25).
What are the key properties of 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline?
5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline has a molecular weight of 430.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(5-ethyl-2-methoxyphenyl)sulfonyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-2-fluoroaniline is sourced from PubChem (CID 171674028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).