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

C22H29FN8 — CID 167443627

IUPAC3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CC(C)N(Cc3cccnn3)CC2C)c1
InChIInChI=1S/C22H29FN8/c1-14(2)8-17-9-19(23)21(22-26-28-29-27-22)20(10-17)31-12-15(3)30(11-16(31)4)13-18-6-5-7-24-25-18/h5-7,9-10,14-16H,8,11-13H2,1-4H3,(H,26,27,28,29)
InChIKeyUYIZQRPQOVKSBH-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.09
Rot. Bonds6

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

3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine (PubChem CID 167443627) has the molecular formula C22H29FN8 and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine.

Molecular Properties

Compound Name3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine
PubChem CID167443627
Molecular FormulaC22H29FN8
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine
SMILESCC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CC(C)N(Cc3cccnn3)CC2C)c1
InChIInChI=1S/C22H29FN8/c1-14(2)8-17-9-19(23)21(22-26-28-29-27-22)20(10-17)31-12-15(3)30(11-16(31)4)13-18-6-5-7-24-25-18/h5-7,9-10,14-16H,8,11-13H2,1-4H3,(H,26,27,28,29)
InChIKeyUYIZQRPQOVKSBH-UHFFFAOYSA-N
XLogP3.09
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.09
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]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine?
The IUPAC name of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine (CID 167443627) is 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine.
What is the SMILES notation for 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine?
The canonical SMILES for 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine is CC(C)Cc1cc(F)c(-c2nn[nH]n2)c(N2CC(C)N(Cc3cccnn3)CC2C)c1.
What is the InChIKey of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine?
The InChIKey is UYIZQRPQOVKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8/c1-14(2)8-17-9-19(23)21(22-26-28-29-27-22)20(10-17)31-12-15(3)30(11-16(31)4)13-18-6-5-7-24-25-18/h5-7,9-10,14-16H,8,11-13H2,1-4H3,(H,26,27,28,29).
What are the key properties of 3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine?
3-[[4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine has a molecular weight of 424.53 g/mol, XLogP of 3.09, 6 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]-2,5-dimethylpiperazin-1-yl]methyl]pyridazine is sourced from PubChem (CID 167443627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).