azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone

C16H18ClN3O — CID 46920429

IUPACazepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2cccc(Cl)c2)n[nH]1)N1CCCCCC1
InChIInChI=1S/C16H18ClN3O/c17-13-7-5-6-12(10-13)14-11-15(19-18-14)16(21)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9H2,(H,18,19)
InChIKeyRUDGIYCBKOABSN-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.75
Rot. Bonds2

About azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone

azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 46920429) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID46920429
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Nameazepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESO=C(c1cc(-c2cccc(Cl)c2)n[nH]1)N1CCCCCC1
InChIInChI=1S/C16H18ClN3O/c17-13-7-5-6-12(10-13)14-11-15(19-18-14)16(21)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9H2,(H,18,19)
InChIKeyRUDGIYCBKOABSN-UHFFFAOYSA-N
XLogP3.75
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 46446368
[4-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 46413180
ethyl 1-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 46920428
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607033
3-[6-[3-(3-chlorophenyl)-1H-pyrazole-5-carbonyl]-6-azaspiro[3.4]octan-8-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 154579688
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 19514998
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
N'-(2-chlorobenzoyl)-3-(3-chlorophenyl)-1H-pyrazole-5-carbohydrazide
CID 55624453
[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 175649696
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
(4-chlorophenyl)-[4-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]methanone
CID 20910980
[4-(4-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 20906504

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone (CID 46920429) is azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone is O=C(c1cc(-c2cccc(Cl)c2)n[nH]1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is RUDGIYCBKOABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-13-7-5-6-12(10-13)14-11-15(19-18-14)16(21)20-8-3-1-2-4-9-20/h5-7,10-11H,1-4,8-9H2,(H,18,19).
What are the key properties of azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone?
azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 303.79 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(3-chlorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 46920429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).