5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

C20H18FN3O2 — CID 29029825

IUPAC5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESFc1ccccc1-c1n[nH]c2c1CN(Cc1cccc3c1OCO3)CC2
InChIInChI=1S/C20H18FN3O2/c21-16-6-2-1-5-14(16)19-15-11-24(9-8-17(15)22-23-19)10-13-4-3-7-18-20(13)26-12-25-18/h1-7H,8-12H2,(H,22,23)
InChIKeyMUKGLDFBPNTTAH-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.50
Rot. Bonds3

About 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine

5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (PubChem CID 29029825) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
PubChem CID29029825
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine
SMILESFc1ccccc1-c1n[nH]c2c1CN(Cc1cccc3c1OCO3)CC2
InChIInChI=1S/C20H18FN3O2/c21-16-6-2-1-5-14(16)19-15-11-24(9-8-17(15)22-23-19)10-13-4-3-7-18-20(13)26-12-25-18/h1-7H,8-12H2,(H,22,23)
InChIKeyMUKGLDFBPNTTAH-UHFFFAOYSA-N
XLogP3.50
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine (CID 29029825) is 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is Fc1ccccc1-c1n[nH]c2c1CN(Cc1cccc3c1OCO3)CC2.
What is the InChIKey of 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
The InChIKey is MUKGLDFBPNTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c21-16-6-2-1-5-14(16)19-15-11-24(9-8-17(15)22-23-19)10-13-4-3-7-18-20(13)26-12-25-18/h1-7H,8-12H2,(H,22,23).
What are the key properties of 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine?
5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine has a molecular weight of 351.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-4-ylmethyl)-3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 29029825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).