[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

C22H26FN7O2 — CID 71791897

IUPAC[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCOc1ccc(-n2nncc2CN2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1F
InChIInChI=1S/C22H26FN7O2/c1-32-20-7-6-15(12-18(20)23)30-16(13-24-27-30)14-28-8-10-29(11-9-28)22(31)21-17-4-2-3-5-19(17)25-26-21/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,25,26)
InChIKeyBJZCTUWETQQCPI-UHFFFAOYSA-N
MW439.50 g/mol
LogP1.97
Rot. Bonds5

About [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone

[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (PubChem CID 71791897) has the molecular formula C22H26FN7O2 and a molecular weight of 439.50 g/mol. Its IUPAC name is [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
PubChem CID71791897
Molecular FormulaC22H26FN7O2
Molecular Weight439.50 g/mol
Exact Mass439.21
IUPAC Name[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
SMILESCOc1ccc(-n2nncc2CN2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1F
InChIInChI=1S/C22H26FN7O2/c1-32-20-7-6-15(12-18(20)23)30-16(13-24-27-30)14-28-8-10-29(11-9-28)22(31)21-17-4-2-3-5-19(17)25-26-21/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,25,26)
InChIKeyBJZCTUWETQQCPI-UHFFFAOYSA-N
XLogP1.97
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The IUPAC name of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone (CID 71791897) is [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone.
What is the SMILES notation for [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The canonical SMILES for [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is COc1ccc(-n2nncc2CN2CCN(C(=O)c3n[nH]c4c3CCCC4)CC2)cc1F.
What is the InChIKey of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
The InChIKey is BJZCTUWETQQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2/c1-32-20-7-6-15(12-18(20)23)30-16(13-24-27-30)14-28-8-10-29(11-9-28)22(31)21-17-4-2-3-5-19(17)25-26-21/h6-7,12-13H,2-5,8-11,14H2,1H3,(H,25,26).
What are the key properties of [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone?
[4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone has a molecular weight of 439.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone is sourced from PubChem (CID 71791897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).