(2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol

C13H21N7O — CID 98767156

IUPAC(2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol
SMILESCC[C@H]1CN(c2ccc3nnnn3n2)CCN1C[C@H](C)O
InChIInChI=1S/C13H21N7O/c1-3-11-9-19(7-6-18(11)8-10(2)21)13-5-4-12-14-16-17-20(12)15-13/h4-5,10-11,21H,3,6-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyIRFNMUAAVIBSFO-QWRGUYRKSA-N
MW291.36 g/mol
LogP-0.20
Rot. Bonds4

About (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol

(2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol (PubChem CID 98767156) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol
PubChem CID98767156
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name(2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol
SMILESCC[C@H]1CN(c2ccc3nnnn3n2)CCN1C[C@H](C)O
InChIInChI=1S/C13H21N7O/c1-3-11-9-19(7-6-18(11)8-10(2)21)13-5-4-12-14-16-17-20(12)15-13/h4-5,10-11,21H,3,6-9H2,1-2H3/t10-,11-/m0/s1
InChIKeyIRFNMUAAVIBSFO-QWRGUYRKSA-N
XLogP-0.20
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[(3R)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-2-[(3S)-3-ethyl-4-[(2S)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 124868275
6-[(3R)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 95599847
1-(tetrazolo[1,5-b]pyridazin-6-yl)pyrrolidine-3,4-diol
CID 106673388
6-[4-(3-methylbutyl)piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 133380765
N-butan-2-yl-2-[4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]acetamide
CID 42949565
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 26007594
6-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 94135439
(2S)-1-[(2R)-2-ethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 98774925
6-[3-(azepan-1-ylmethyl)piperidin-1-yl]tetrazolo[1,5-b]pyridazine
CID 71933519
1-[2-ethyl-4-[2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 86900405
(2R)-1-[(2S)-4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2-ethylpiperazin-1-yl]propan-2-ol
CID 95764162
6-(4-phenylpiperazin-1-yl)tetrazolo[1,5-b]pyridazine
CID 685555

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol (CID 98767156) is (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol is CC[C@H]1CN(c2ccc3nnnn3n2)CCN1C[C@H](C)O.
What is the InChIKey of (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol?
The InChIKey is IRFNMUAAVIBSFO-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21N7O/c1-3-11-9-19(7-6-18(11)8-10(2)21)13-5-4-12-14-16-17-20(12)15-13/h4-5,10-11,21H,3,6-9H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol?
(2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol has a molecular weight of 291.36 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-ethyl-4-(tetrazolo[1,5-b]pyridazin-6-yl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98767156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).