azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone

C23H32N4O2 — CID 110082926

IUPACazepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
SMILESCOc1cccc(CN2CCC(c3[nH]ncc3C(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-29-20-8-6-7-18(15-20)17-26-13-9-19(10-14-26)22-21(16-24-25-22)23(28)27-11-4-2-3-5-12-27/h6-8,15-16,19H,2-5,9-14,17H2,1H3,(H,24,25)
InChIKeyHIDDQLRJONUZER-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.81
Rot. Bonds5

About azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 110082926) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
PubChem CID110082926
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Nameazepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
SMILESCOc1cccc(CN2CCC(c3[nH]ncc3C(=O)N3CCCCCC3)CC2)c1
InChIInChI=1S/C23H32N4O2/c1-29-20-8-6-7-18(15-20)17-26-13-9-19(10-14-26)22-21(16-24-25-22)23(28)27-11-4-2-3-5-12-27/h6-8,15-16,19H,2-5,9-14,17H2,1H3,(H,24,25)
InChIKeyHIDDQLRJONUZER-UHFFFAOYSA-N
XLogP3.81
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[5-[1-[[3-(2-methoxyethoxy)phenyl]methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110083019
1-[4-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 92584402
[9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 45209753
[5-(1-benzylpiperidin-4-yl)-1H-pyrazol-4-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 92584441
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
(2,6-dimethylmorpholin-4-yl)-[5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110236637
1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 70758401
(4-ethylpiperazin-1-yl)-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 795804
[(3S)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95558693
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-5-yl)methanone
CID 166249113
[6-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl]-piperidin-1-ylmethanone
CID 97442532

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone (CID 110082926) is azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone is COc1cccc(CN2CCC(c3[nH]ncc3C(=O)N3CCCCCC3)CC2)c1.
What is the InChIKey of azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is HIDDQLRJONUZER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-29-20-8-6-7-18(15-20)17-26-13-9-19(10-14-26)22-21(16-24-25-22)23(28)27-11-4-2-3-5-12-27/h6-8,15-16,19H,2-5,9-14,17H2,1H3,(H,24,25).
What are the key properties of azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 396.54 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 110082926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).