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

C22H29FN8 — CID 171780079

IUPAC3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine
SMILESCCC1CN(c2cc(CC(C)C)cc(F)c2-c2nn[nH]n2)CCN1Cc1cccnn1
InChIInChI=1S/C22H29FN8/c1-4-18-14-31(9-8-30(18)13-17-6-5-7-24-25-17)20-12-16(10-15(2)3)11-19(23)21(20)22-26-28-29-27-22/h5-7,11-12,15,18H,4,8-10,13-14H2,1-3H3,(H,26,27,28,29)
InChIKeyAPBSLTJWFQLUEV-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.10
Rot. Bonds7

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

3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine (PubChem CID 171780079) has the molecular formula C22H29FN8 and a molecular weight of 424.53 g/mol. Its IUPAC name is 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine.

Molecular Properties

Compound Name3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine
PubChem CID171780079
Molecular FormulaC22H29FN8
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine
SMILESCCC1CN(c2cc(CC(C)C)cc(F)c2-c2nn[nH]n2)CCN1Cc1cccnn1
InChIInChI=1S/C22H29FN8/c1-4-18-14-31(9-8-30(18)13-17-6-5-7-24-25-17)20-12-16(10-15(2)3)11-19(23)21(20)22-26-28-29-27-22/h5-7,11-12,15,18H,4,8-10,13-14H2,1-3H3,(H,26,27,28,29)
InChIKeyAPBSLTJWFQLUEV-UHFFFAOYSA-N
XLogP3.10
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine?
The IUPAC name of 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine (CID 171780079) is 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine.
What is the SMILES notation for 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine?
The canonical SMILES for 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine is CCC1CN(c2cc(CC(C)C)cc(F)c2-c2nn[nH]n2)CCN1Cc1cccnn1.
What is the InChIKey of 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine?
The InChIKey is APBSLTJWFQLUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8/c1-4-18-14-31(9-8-30(18)13-17-6-5-7-24-25-17)20-12-16(10-15(2)3)11-19(23)21(20)22-26-28-29-27-22/h5-7,11-12,15,18H,4,8-10,13-14H2,1-3H3,(H,26,27,28,29).
What are the key properties of 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine?
3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine has a molecular weight of 424.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-4-[3-fluoro-5-(2-methylpropyl)-2-(2H-tetrazol-5-yl)phenyl]piperazin-1-yl]methyl]pyridazine is sourced from PubChem (CID 171780079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).