1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one

C25H29ClN4O — CID 45205674

IUPAC1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
SMILESCC(c1cc(-c2ccccc2)n[nH]1)N(C)C1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28)
InChIKeyQZPVXHSWRFPXNM-UHFFFAOYSA-N
MW436.99 g/mol
LogP5.30
Rot. Bonds6

About 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one

1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one (PubChem CID 45205674) has the molecular formula C25H29ClN4O and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
PubChem CID45205674
Molecular FormulaC25H29ClN4O
Molecular Weight436.99 g/mol
Exact Mass436.20
IUPAC Name1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
SMILESCC(c1cc(-c2ccccc2)n[nH]1)N(C)C1CCC(=O)N(Cc2ccccc2Cl)CC1
InChIInChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28)
InChIKeyQZPVXHSWRFPXNM-UHFFFAOYSA-N
XLogP5.30
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.99
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-1-[(2-chlorophenyl)methyl]-5-[methyl-[(1S)-1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one
CID 42482224
ethyl 2-[[1-[(2-chlorophenyl)methyl]-7-oxoazepan-4-yl]-methylamino]acetate
CID 126465260
1-(2-amino-2-oxoethyl)-N-methyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]piperidine-4-carboxamide
CID 70719081
1-[(2-chlorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64882159
4-[(2-chlorophenyl)methyl]-1-cyclopentyl-1,4-diazepan-5-one
CID 42168054
5-[[methyl-[(3-phenyl-1H-pyrazol-5-yl)methyl]amino]methyl]-1-propan-2-ylpiperidin-2-one
CID 138380122
(5R)-5-[benzyl(butyl)amino]-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azepan-2-one
CID 26402647
1-[(3-chlorophenyl)methyl]-5-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]azepan-2-one
CID 45211252
1-[(3-methoxyphenyl)methyl]-5-[methyl(1-thiophen-2-ylethyl)amino]azepan-2-one
CID 56852125
N,6-dimethyl-N-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131902441
1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
CID 26317434
(5S)-1-[(2-chlorophenyl)methyl]-5-[2-[di(propan-2-yl)amino]-1-hydroxyethyl]pyrrolidin-2-one
CID 139774854

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one (CID 45205674) is 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one is CC(c1cc(-c2ccccc2)n[nH]1)N(C)C1CCC(=O)N(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
The InChIKey is QZPVXHSWRFPXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O/c1-18(23-16-24(28-27-23)19-8-4-3-5-9-19)29(2)21-12-13-25(31)30(15-14-21)17-20-10-6-7-11-22(20)26/h3-11,16,18,21H,12-15,17H2,1-2H3,(H,27,28).
What are the key properties of 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one?
1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one has a molecular weight of 436.99 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-5-[methyl-[1-(3-phenyl-1H-pyrazol-5-yl)ethyl]amino]azepan-2-one is sourced from PubChem (CID 45205674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).