azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone

C16H22ClN3O — CID 134036153

IUPACazepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone
SMILESO=C(C1CNNC1c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C16H22ClN3O/c17-13-7-5-12(6-8-13)15-14(11-18-19-15)16(21)20-9-3-1-2-4-10-20/h5-8,14-15,18-19H,1-4,9-11H2
InChIKeySMAPNENZEQIEPP-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.51
Rot. Bonds2

About azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone

azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone (PubChem CID 134036153) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone
PubChem CID134036153
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Nameazepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone
SMILESO=C(C1CNNC1c1ccc(Cl)cc1)N1CCCCCC1
InChIInChI=1S/C16H22ClN3O/c17-13-7-5-12(6-8-13)15-14(11-18-19-15)16(21)20-9-3-1-2-4-10-20/h5-8,14-15,18-19H,1-4,9-11H2
InChIKeySMAPNENZEQIEPP-UHFFFAOYSA-N
XLogP2.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(4-chlorophenyl)pyrazolidin-4-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 85497779
1-[4-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperazin-1-yl]ethanone
CID 134057149
(4-benzylpiperazin-1-yl)-[3-(4-fluorophenyl)pyrazolidin-4-yl]methanone
CID 52978390
3-(4-chlorophenyl)-N-(4-methylphenyl)pyrazolidine-4-carboxamide
CID 73277699
3-(4-chlorophenyl)-N-[(4-methylphenyl)methyl]pyrazolidine-4-carboxamide
CID 73277722
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 174328620
3-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)pyrazolidine-4-carboxamide
CID 134057576
3-(4-chlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazolidine-4-carboxamide
CID 134037133
4-cyano-N-[1-[3-(4-fluorophenyl)pyrazolidine-4-carbonyl]piperidin-4-yl]benzamide
CID 75270702
N-[(4-chlorophenyl)methyl]-N-methyl-3-phenylpyrazolidine-4-carboxamide
CID 134057083
[(2S,3S,3aS)-3-(4-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]-piperidin-1-ylmethanone
CID 102183711
azepan-1-yl-[5-(4-chlorophenyl)-2,3-dihydrothiophen-3-yl]methanone
CID 70967192

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone (CID 134036153) is azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone is O=C(C1CNNC1c1ccc(Cl)cc1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone?
The InChIKey is SMAPNENZEQIEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c17-13-7-5-12(6-8-13)15-14(11-18-19-15)16(21)20-9-3-1-2-4-10-20/h5-8,14-15,18-19H,1-4,9-11H2.
What are the key properties of azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone?
azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone has a molecular weight of 307.82 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(4-chlorophenyl)pyrazolidin-4-yl]methanone is sourced from PubChem (CID 134036153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).