(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone

C14H20ClN3O — CID 102811251

IUPAC(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H20ClN3O/c1-3-13-12(8-17(2)16-13)14(19)18-10-4-5-11(18)7-9(15)6-10/h8-11H,3-7H2,1-2H3
InChIKeyUQWDNYIIAUKHTH-UHFFFAOYSA-N
MW281.79 g/mol
LogP2.36
Rot. Bonds2

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

(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone (PubChem CID 102811251) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
PubChem CID102811251
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
SMILESCCc1nn(C)cc1C(=O)N1C2CCC1CC(Cl)C2
InChIInChI=1S/C14H20ClN3O/c1-3-13-12(8-17(2)16-13)14(19)18-10-4-5-11(18)7-9(15)6-10/h8-11H,3-7H2,1-2H3
InChIKeyUQWDNYIIAUKHTH-UHFFFAOYSA-N
XLogP2.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone with MolForge

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Related Compounds

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(1,1-dioxothiolan-3-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone
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(3-ethyl-1-methylpyrazol-4-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
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1-[1-(3-ethyl-1-methylpyrazole-4-carbonyl)piperidin-2-yl]propan-2-one
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[3-(2-bromoethyl)pyrrolidin-1-yl]-(3-ethyl-1-methylpyrazol-4-yl)methanone
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N-(3-aminopropyl)-N-cyclopentyl-3-ethyl-1-methylpyrazole-4-carboxamide
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(3-ethyl-1-methylpyrazol-4-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
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(3-ethyl-1-methylpyrazol-4-yl)-[4-[2-(methylamino)ethyl]piperidin-1-yl]methanone
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(3-ethyl-1-methylpyrazol-4-yl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 102810898
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-3-yl)methanone
CID 79808876
N-(2-chloroethyl)-3-ethyl-1-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The IUPAC name of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone (CID 102811251) is (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone is CCc1nn(C)cc1C(=O)N1C2CCC1CC(Cl)C2.
What is the InChIKey of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
The InChIKey is UQWDNYIIAUKHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-3-13-12(8-17(2)16-13)14(19)18-10-4-5-11(18)7-9(15)6-10/h8-11H,3-7H2,1-2H3.
What are the key properties of (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone?
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone has a molecular weight of 281.79 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(3-ethyl-1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 102811251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).