3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone

C16H16Cl2N4O — CID 136558612

IUPAC3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc(Cl)cc2Cl)n1)N1CC2CCC(C1)N2
InChIInChI=1S/C16H16Cl2N4O/c17-10-1-4-15(13(18)7-10)22-6-5-14(20-22)16(23)21-8-11-2-3-12(9-21)19-11/h1,4-7,11-12,19H,2-3,8-9H2
InChIKeyLDTJFLLCFFRLMM-UHFFFAOYSA-N
MW351.24 g/mol
LogP2.76
Rot. Bonds2

About 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone

3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone (PubChem CID 136558612) has the molecular formula C16H16Cl2N4O and a molecular weight of 351.24 g/mol. Its IUPAC name is 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone
PubChem CID136558612
Molecular FormulaC16H16Cl2N4O
Molecular Weight351.24 g/mol
Exact Mass350.07
IUPAC Name3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone
SMILESO=C(c1ccn(-c2ccc(Cl)cc2Cl)n1)N1CC2CCC(C1)N2
InChIInChI=1S/C16H16Cl2N4O/c17-10-1-4-15(13(18)7-10)22-6-5-14(20-22)16(23)21-8-11-2-3-12(9-21)19-11/h1,4-7,11-12,19H,2-3,8-9H2
InChIKeyLDTJFLLCFFRLMM-UHFFFAOYSA-N
XLogP2.76
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112045
(2R,3R)-1-[1-(2,4-dichlorophenyl)pyrazole-3-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122116901
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 120660118
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
CID 124589136
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 119639477
[3-(4-chlorophenyl)azetidin-1-yl]-(1-pyridin-4-ylpyrazol-3-yl)methanone
CID 166397753
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]pyrrolidine-3-carboxamide
CID 95149478
(3S)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173755
(3R)-1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 124576615
[1-(3-chlorophenyl)pyrazol-3-yl]-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110901194
[4-(1-aminoethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone;hydrochloride
CID 119518136
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 120659511

Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone (CID 136558612) is 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone is O=C(c1ccn(-c2ccc(Cl)cc2Cl)n1)N1CC2CCC(C1)N2.
What is the InChIKey of 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone?
The InChIKey is LDTJFLLCFFRLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O/c17-10-1-4-15(13(18)7-10)22-6-5-14(20-22)16(23)21-8-11-2-3-12(9-21)19-11/h1,4-7,11-12,19H,2-3,8-9H2.
What are the key properties of 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone?
3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone has a molecular weight of 351.24 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[3.2.1]octan-3-yl-[1-(2,4-dichlorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 136558612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).