pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone

C19H25N5O — CID 56898784

IUPACpyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1cccnc1)C1CCCN(Cc2cc3n(n2)CCCNC3)C1
InChIInChI=1S/C19H25N5O/c25-19(15-4-1-6-20-11-15)16-5-2-8-23(13-16)14-17-10-18-12-21-7-3-9-24(18)22-17/h1,4,6,10-11,16,21H,2-3,5,7-9,12-14H2
InChIKeyGJXBPUHALURRBB-UHFFFAOYSA-N
MW339.44 g/mol
LogP1.87
Rot. Bonds4

About pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone

pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone (PubChem CID 56898784) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Namepyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone
PubChem CID56898784
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Namepyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1cccnc1)C1CCCN(Cc2cc3n(n2)CCCNC3)C1
InChIInChI=1S/C19H25N5O/c25-19(15-4-1-6-20-11-15)16-5-2-8-23(13-16)14-17-10-18-12-21-7-3-9-24(18)22-17/h1,4,6,10-11,16,21H,2-3,5,7-9,12-14H2
InChIKeyGJXBPUHALURRBB-UHFFFAOYSA-N
XLogP1.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)piperidin-3-yl]-thiophen-2-ylmethanone;dihydrochloride
CID 154892679
pyridin-3-yl-[1-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-ylmethyl)piperidin-3-yl]methanone
CID 118759888
2-[[(4R)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719438
2-[[(4S)-4-phenylazepan-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95719439
(3R)-N,N-dimethyl-1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)pyrrolidin-3-amine
CID 95720235
2-[[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56886042
piperidin-3-yl(pyridin-3-yl)methanone;dihydrochloride
CID 73012650
(4-phenylphenyl)-[1-(pyridin-3-ylmethyl)piperidin-3-yl]methanone
CID 45178461
piperidin-4-yl(pyridin-3-yl)methanone;hydrochloride
CID 46736476
(2R)-2-(pyrrolidin-1-ylmethyl)-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,4-oxazepane
CID 95728509
2-[[(3R)-3-(propoxymethyl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 95715815
N-[(3,4-dimethylphenyl)-pyridin-3-ylmethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide
CID 70706905

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone?
The IUPAC name of pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone (CID 56898784) is pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone is O=C(c1cccnc1)C1CCCN(Cc2cc3n(n2)CCCNC3)C1.
What is the InChIKey of pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone?
The InChIKey is GJXBPUHALURRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c25-19(15-4-1-6-20-11-15)16-5-2-8-23(13-16)14-17-10-18-12-21-7-3-9-24(18)22-17/h1,4,6,10-11,16,21H,2-3,5,7-9,12-14H2.
What are the key properties of pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone?
pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl-[1-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 56898784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).