(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol

C18H29N7O — CID 51963979

IUPAC(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](CN1CCN(Cc2nnc3n2CCCCC3)CC1)Cn1cccn1
InChIInChI=1S/C18H29N7O/c26-16(14-24-7-4-6-19-24)13-22-9-11-23(12-10-22)15-18-21-20-17-5-2-1-3-8-25(17)18/h4,6-7,16,26H,1-3,5,8-15H2/t16-/m1/s1
InChIKeyUAYIVURBULOBIH-MRXNPFEDSA-N
MW359.48 g/mol
LogP0.38
Rot. Bonds6

About (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol

(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol (PubChem CID 51963979) has the molecular formula C18H29N7O and a molecular weight of 359.48 g/mol. Its IUPAC name is (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
PubChem CID51963979
Molecular FormulaC18H29N7O
Molecular Weight359.48 g/mol
Exact Mass359.24
IUPAC Name(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
SMILESO[C@H](CN1CCN(Cc2nnc3n2CCCCC3)CC1)Cn1cccn1
InChIInChI=1S/C18H29N7O/c26-16(14-24-7-4-6-19-24)13-22-9-11-23(12-10-22)15-18-21-20-17-5-2-1-3-8-25(17)18/h4,6-7,16,26H,1-3,5,8-15H2/t16-/m1/s1
InChIKeyUAYIVURBULOBIH-MRXNPFEDSA-N
XLogP0.38
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 95314172
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126946565
1-(oxolan-2-ylmethoxy)-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 47035028
2-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 107078231
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-one
CID 107078714
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)triazol-4-yl]propan-1-ol
CID 107078682
1-[4-(hydroxymethyl)piperidin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 60500592
(2R)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 98765727
(2S)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 94032058
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076242
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111904582
3-phenyl-5-[(1R)-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethyl]-1,2,4-oxadiazole
CID 100656884

Frequently Asked Questions

What is the IUPAC name of (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol (CID 51963979) is (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol is O[C@H](CN1CCN(Cc2nnc3n2CCCCC3)CC1)Cn1cccn1.
What is the InChIKey of (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is UAYIVURBULOBIH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H29N7O/c26-16(14-24-7-4-6-19-24)13-22-9-11-23(12-10-22)15-18-21-20-17-5-2-1-3-8-25(17)18/h4,6-7,16,26H,1-3,5,8-15H2/t16-/m1/s1.
What are the key properties of (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol?
(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 359.48 g/mol, XLogP of 0.38, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 51963979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).