1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one

C18H30N4O — CID 130337101

IUPAC1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one
SMILESCn1ccc(CN2CCCC(CN3CCCCCC3=O)CC2)n1
InChIInChI=1S/C18H30N4O/c1-20-12-9-17(19-20)15-21-10-5-6-16(8-13-21)14-22-11-4-2-3-7-18(22)23/h9,12,16H,2-8,10-11,13-15H2,1H3
InChIKeyZREKJSDMVVIOEA-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.42
Rot. Bonds4

About 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one

1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one (PubChem CID 130337101) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one
PubChem CID130337101
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one
SMILESCn1ccc(CN2CCCC(CN3CCCCCC3=O)CC2)n1
InChIInChI=1S/C18H30N4O/c1-20-12-9-17(19-20)15-21-10-5-6-16(8-13-21)14-22-11-4-2-3-7-18(22)23/h9,12,16H,2-8,10-11,13-15H2,1H3
InChIKeyZREKJSDMVVIOEA-UHFFFAOYSA-N
XLogP2.42
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,2,2-Trimethyl-N-[(1-methyl-1H-pyrazol-3-yl)methyl]butanamide
CID 121446735
N-[(2-ethylpyrazol-3-yl)methyl]cyclohexanecarboxamide
CID 19294730
N-[(1-methyl-1H-pyrazol-5-yl)methyl]cyclohexanecarboxamide
CID 19575432
N-[(2-ethylpyrazol-3-yl)methyl]cyclopentanecarboxamide
CID 35520996
(1S,7S)-1-methyl-8-[3-(5-methylpyrazol-1-yl)propanoyl]-2,8-diazabicyclo[5.5.0]dodecan-3-one
CID 110126157
(4aS,9aS)-1-ethyl-9a-methyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 118739986
(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 118739987
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133128059
(1-ethyl-1H-pyrazol-3-yl){4-[(4-methylpiperidino)methyl]-1-azepanyl}methanone
CID 91919817
4-(cyclohexylmethyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 42544404
2-cyclopropyl-9-[(1-ethyl-1H-pyrazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70747835
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72925851

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one?
The IUPAC name of 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one (CID 130337101) is 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one.
What is the SMILES notation for 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one?
The canonical SMILES for 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one is Cn1ccc(CN2CCCC(CN3CCCCCC3=O)CC2)n1.
What is the InChIKey of 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one?
The InChIKey is ZREKJSDMVVIOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-20-12-9-17(19-20)15-21-10-5-6-16(8-13-21)14-22-11-4-2-3-7-18(22)23/h9,12,16H,2-8,10-11,13-15H2,1H3.
What are the key properties of 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one?
1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one has a molecular weight of 318.46 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(1-methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one is sourced from PubChem (CID 130337101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).