3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole

C20H21FN6 — CID 69422811

IUPAC3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole
SMILESFc1ccc(C2(c3n[nH]c(CN4CCCC4)n3)NNc3ccccc32)cc1
InChIInChI=1S/C20H21FN6/c21-15-9-7-14(8-10-15)20(16-5-1-2-6-17(16)23-26-20)19-22-18(24-25-19)13-27-11-3-4-12-27/h1-2,5-10,23,26H,3-4,11-13H2,(H,22,24,25)
InChIKeySCAXRNXABGLFIW-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.76
Rot. Bonds4

About 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole

3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole (PubChem CID 69422811) has the molecular formula C20H21FN6 and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole
PubChem CID69422811
Molecular FormulaC20H21FN6
Molecular Weight364.43 g/mol
Exact Mass364.18
IUPAC Name3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole
SMILESFc1ccc(C2(c3n[nH]c(CN4CCCC4)n3)NNc3ccccc32)cc1
InChIInChI=1S/C20H21FN6/c21-15-9-7-14(8-10-15)20(16-5-1-2-6-17(16)23-26-20)19-22-18(24-25-19)13-27-11-3-4-12-27/h1-2,5-10,23,26H,3-4,11-13H2,(H,22,24,25)
InChIKeySCAXRNXABGLFIW-UHFFFAOYSA-N
XLogP2.76
TPSA68.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole?
The IUPAC name of 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole (CID 69422811) is 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole?
The canonical SMILES for 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole is Fc1ccc(C2(c3n[nH]c(CN4CCCC4)n3)NNc3ccccc32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole?
The InChIKey is SCAXRNXABGLFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6/c21-15-9-7-14(8-10-15)20(16-5-1-2-6-17(16)23-26-20)19-22-18(24-25-19)13-27-11-3-4-12-27/h1-2,5-10,23,26H,3-4,11-13H2,(H,22,24,25).
What are the key properties of 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole?
3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole has a molecular weight of 364.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1,2-dihydroindazole is sourced from PubChem (CID 69422811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).