azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone

C25H36N4O2 — CID 110083021

IUPACazepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESCCCOc1ccccc1CN1CCCC(c2[nH]ncc2C(=O)N2CCCCCC2)C1
InChIInChI=1S/C25H36N4O2/c1-2-16-31-23-12-6-5-10-20(23)18-28-13-9-11-21(19-28)24-22(17-26-27-24)25(30)29-14-7-3-4-8-15-29/h5-6,10,12,17,21H,2-4,7-9,11,13-16,18-19H2,1H3,(H,26,27)
InChIKeyUGLNYQQGGCSYEI-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.59
Rot. Bonds7

About azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone

azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone (PubChem CID 110083021) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
PubChem CID110083021
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Nameazepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone
SMILESCCCOc1ccccc1CN1CCCC(c2[nH]ncc2C(=O)N2CCCCCC2)C1
InChIInChI=1S/C25H36N4O2/c1-2-16-31-23-12-6-5-10-20(23)18-28-13-9-11-21(19-28)24-22(17-26-27-24)25(30)29-14-7-3-4-8-15-29/h5-6,10,12,17,21H,2-4,7-9,11,13-16,18-19H2,1H3,(H,26,27)
InChIKeyUGLNYQQGGCSYEI-UHFFFAOYSA-N
XLogP4.59
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.59
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
morpholin-4-yl-[5-[1-(quinolin-4-ylmethyl)piperidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 110082993
[1-[1-[(2-ethoxyphenyl)methyl]piperidin-3-yl]triazol-4-yl]-piperidin-1-ylmethanone
CID 45165944
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[5-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 92584451
[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]methanamine
CID 54794622
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 125010591
N-benzyl-5-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 110083044
3,4-dihydro-1H-isoquinolin-2-yl-[5-[(3S)-1-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrazol-4-yl]methanone
CID 129457690
(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)-1-[(2-phenoxyphenyl)methyl]piperidine
CID 124943146
azepan-1-yl-[5-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-1H-pyrazol-4-yl]methanone
CID 110082926
N-benzyl-5-[(3S)-1-benzylpiperidin-3-yl]-N-methyl-1H-pyrazole-4-carboxamide
CID 95805298
5-[1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-N,N-dimethyl-1H-pyrazole-4-carboxamide
CID 110259464

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The IUPAC name of azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone (CID 110083021) is azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone is CCCOc1ccccc1CN1CCCC(c2[nH]ncc2C(=O)N2CCCCCC2)C1.
What is the InChIKey of azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
The InChIKey is UGLNYQQGGCSYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-2-16-31-23-12-6-5-10-20(23)18-28-13-9-11-21(19-28)24-22(17-26-27-24)25(30)29-14-7-3-4-8-15-29/h5-6,10,12,17,21H,2-4,7-9,11,13-16,18-19H2,1H3,(H,26,27).
What are the key properties of azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone?
azepan-1-yl-[5-[1-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone has a molecular weight of 424.59 g/mol, XLogP of 4.59, 7 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-[(2-propoxyphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 110083021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).