[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone

C16H20N4O — CID 110225788

IUPAC[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
SMILESCn1ccc(C2CCCCCN2C(=O)c2cccnc2)n1
InChIInChI=1S/C16H20N4O/c1-19-11-8-14(18-19)15-7-3-2-4-10-20(15)16(21)13-6-5-9-17-12-13/h5-6,8-9,11-12,15H,2-4,7,10H2,1H3
InChIKeyMTCCVDFNCZEUMO-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.57
Rot. Bonds2

About [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone

[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone (PubChem CID 110225788) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
PubChem CID110225788
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
SMILESCn1ccc(C2CCCCCN2C(=O)c2cccnc2)n1
InChIInChI=1S/C16H20N4O/c1-19-11-8-14(18-19)15-7-3-2-4-10-20(15)16(21)13-6-5-9-17-12-13/h5-6,8-9,11-12,15H,2-4,7,10H2,1H3
InChIKeyMTCCVDFNCZEUMO-UHFFFAOYSA-N
XLogP2.57
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-methyl-1,2-oxazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 110225920
[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 97345408
[(2R)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038925
[(2S)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95038922
1-[(4aR,9aR)-1-(pyridine-3-carbonyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 110145133
[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone
CID 75475057
[(2R)-2-(2-aminopyrimidin-4-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 95845020
5-[1-(pyridine-3-carbonyl)piperidin-2-yl]-1H-pyridin-2-one
CID 166311536
methyl 1-(pyridine-3-carbonyl)piperidine-2-carboxylate
CID 115280040
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
1-adamantyl-[2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 46960202
1-adamantyl-[(2R)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methanone
CID 51588018

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
The IUPAC name of [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone (CID 110225788) is [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone is Cn1ccc(C2CCCCCN2C(=O)c2cccnc2)n1.
What is the InChIKey of [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
The InChIKey is MTCCVDFNCZEUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19-11-8-14(18-19)15-7-3-2-4-10-20(15)16(21)13-6-5-9-17-12-13/h5-6,8-9,11-12,15H,2-4,7,10H2,1H3.
What are the key properties of [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone?
[2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone has a molecular weight of 284.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-3-yl)azepan-1-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 110225788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).