3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C15H22N6 — CID 126946565

IUPAC3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cnn(C2CCN(Cc3nnc4n3CCCCC4)C2)c1
InChIInChI=1S/C15H22N6/c1-2-5-14-17-18-15(20(14)8-3-1)12-19-10-6-13(11-19)21-9-4-7-16-21/h4,7,9,13H,1-3,5-6,8,10-12H2
InChIKeySMPOTNSDFMBCSN-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.65
Rot. Bonds3

About 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 126946565) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID126946565
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cnn(C2CCN(Cc3nnc4n3CCCCC4)C2)c1
InChIInChI=1S/C15H22N6/c1-2-5-14-17-18-15(20(14)8-3-1)12-19-10-6-13(11-19)21-9-4-7-16-21/h4,7,9,13H,1-3,5-6,8,10-12H2
InChIKeySMPOTNSDFMBCSN-UHFFFAOYSA-N
XLogP1.65
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-3-amine
CID 107078334
3-[[(3S)-3-(1-methylimidazol-2-yl)pyrrolidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 164634893
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076242
(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
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-one
CID 107078714
3-[[3-(4-propan-2-ylpiperazin-1-yl)azetidin-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126892359
methyl 1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-3-carboxylate
CID 113229250
1-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-yl]ethanone
CID 107077895
N-ethyl-3-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-4-amine
CID 107076277
2-methyl-5-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]pyrimidine
CID 126946539
4-[2-(3-pyrazol-1-ylpyrrolidin-1-yl)ethyl]morpholine
CID 126946440
2-methyl-3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-5,6-dihydro-4H-cyclopenta[c]pyrazole
CID 126946702

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 126946565) is 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cnn(C2CCN(Cc3nnc4n3CCCCC4)C2)c1.
What is the InChIKey of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is SMPOTNSDFMBCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-2-5-14-17-18-15(20(14)8-3-1)12-19-10-6-13(11-19)21-9-4-7-16-21/h4,7,9,13H,1-3,5-6,8,10-12H2.
What are the key properties of 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 286.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrazol-1-ylpyrrolidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 126946565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).