3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one

C17H27ClN4O — CID 70715350

IUPAC3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C17H27ClN4O/c18-15-13-19-22(14-15)10-7-17(23)21-9-4-8-20(11-12-21)16-5-2-1-3-6-16/h13-14,16H,1-12H2
InChIKeyFEBBHQLMXQZNIZ-UHFFFAOYSA-N
MW338.88 g/mol
LogP2.79
Rot. Bonds4

About 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one

3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 70715350) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID70715350
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one
SMILESO=C(CCn1cc(Cl)cn1)N1CCCN(C2CCCCC2)CC1
InChIInChI=1S/C17H27ClN4O/c18-15-13-19-22(14-15)10-7-17(23)21-9-4-8-20(11-12-21)16-5-2-1-3-6-16/h13-14,16H,1-12H2
InChIKeyFEBBHQLMXQZNIZ-UHFFFAOYSA-N
XLogP2.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-chloropyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119354851
3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)propan-1-one
CID 83634844
3-(4-chloropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19572708
1-(4-chlorophenyl)-4-(4-cyclopropyl-1,4-diazepan-1-yl)butane-1,4-dione;hydrochloride
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2-[2-(4-chloropyrazol-1-yl)ethyl]-5-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156604492
3-(4-chloropyrazol-1-yl)-1-[(3S)-3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl]propan-1-one
CID 95712905
3-(4-chloropyrazol-1-yl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]propan-1-one
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3-(4-chloropyrazol-1-yl)-1-[(2S)-2-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 97153501
(4-cyclohexyl-1,4-diazepan-1-yl)-[1-(cyclohexylmethyl)triazol-4-yl]methanone
CID 42240876
2-[3-(4-cyclopentylpiperazin-1-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 128926960
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(4-chloropyrazol-1-yl)propan-1-one
CID 172656515
3-(4-chloropyrazol-1-yl)-1-[2-(2-morpholin-4-ylethyl)piperidin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one (CID 70715350) is 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one is O=C(CCn1cc(Cl)cn1)N1CCCN(C2CCCCC2)CC1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is FEBBHQLMXQZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c18-15-13-19-22(14-15)10-7-17(23)21-9-4-8-20(11-12-21)16-5-2-1-3-6-16/h13-14,16H,1-12H2.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one?
3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 338.88 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-(4-cyclohexyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 70715350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).