3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine

C23H31FN8 — CID 171780020

IUPAC3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)C(C(C)C)C2)c1
InChIInChI=1S/C23H31FN8/c1-15(2)10-17-11-19(24)22(23-27-29-30-28-23)20(12-17)32-9-8-31(21(14-32)16(3)4)13-18-6-5-7-25-26-18/h5-7,11-12,15-16,21H,8-10,13-14H2,1-4H3,(H,27,28,29,30)
InChIKeySOZJONLOTOTWAV-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.34
Rot. Bonds7

About 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine

3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine (PubChem CID 171780020) has the molecular formula C23H31FN8 and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine.

Molecular Properties

Compound Name3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine
PubChem CID171780020
Molecular FormulaC23H31FN8
Molecular Weight438.56 g/mol
Exact Mass438.27
IUPAC Name3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)C(C(C)C)C2)c1
InChIInChI=1S/C23H31FN8/c1-15(2)10-17-11-19(24)22(23-27-29-30-28-23)20(12-17)32-9-8-31(21(14-32)16(3)4)13-18-6-5-7-25-26-18/h5-7,11-12,15-16,21H,8-10,13-14H2,1-4H3,(H,27,28,29,30)
InChIKeySOZJONLOTOTWAV-UHFFFAOYSA-N
XLogP3.34
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine?
The IUPAC name of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine (CID 171780020) is 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine.
What is the SMILES notation for 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine?
The canonical SMILES for 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CCN(Cc3cccnn3)C(C(C)C)C2)c1.
What is the InChIKey of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine?
The InChIKey is SOZJONLOTOTWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN8/c1-15(2)10-17-11-19(24)22(23-27-29-30-28-23)20(12-17)32-9-8-31(21(14-32)16(3)4)13-18-6-5-7-25-26-18/h5-7,11-12,15-16,21H,8-10,13-14H2,1-4H3,(H,27,28,29,30).
What are the key properties of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine?
3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine has a molecular weight of 438.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2-propan-2-ylpiperazin-1-yl]methyl]pyridazine is sourced from PubChem (CID 171780020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).