(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone

C11H14ClN3O — CID 63764723

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H14ClN3O/c12-8-3-9-1-2-10(4-8)15(9)11(16)7-5-13-14-6-7/h5-6,8-10H,1-4H2,(H,13,14)
InChIKeyGCLNLFOAJYPKLA-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.78
Rot. Bonds1

About (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone (PubChem CID 63764723) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone
PubChem CID63764723
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C11H14ClN3O/c12-8-3-9-1-2-10(4-8)15(9)11(16)7-5-13-14-6-7/h5-6,8-10H,1-4H2,(H,13,14)
InChIKeyGCLNLFOAJYPKLA-UHFFFAOYSA-N
XLogP1.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4-chloropiperidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 63390634
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-hydroxyphenyl)methanone
CID 63763664
azetidin-1-yl(1H-pyrazol-4-yl)methanone
CID 130157927
2-cyclopropyl-3-(1H-pyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235907
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(thiadiazol-5-yl)methanone
CID 65215593
[4-(1-aminoethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63595151
[2-(chloromethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63395147
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-chloro-5-methylphenyl)methanone
CID 81324166
[4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 43582926
[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 136577275
1-(1H-pyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 43565591
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl(1H-pyrazol-4-yl)methanone
CID 102679170

Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone (CID 63764723) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone?
The InChIKey is GCLNLFOAJYPKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c12-8-3-9-1-2-10(4-8)15(9)11(16)7-5-13-14-6-7/h5-6,8-10H,1-4H2,(H,13,14).
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone has a molecular weight of 239.71 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 63764723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).