3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole

C12H19ClN2 — CID 82876103

IUPAC3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole
SMILESCn1ccc(CC2CCCCCC2Cl)n1
InChIInChI=1S/C12H19ClN2/c1-15-8-7-11(14-15)9-10-5-3-2-4-6-12(10)13/h7-8,10,12H,2-6,9H2,1H3
InChIKeyFHWHWYSDKMOVIP-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.15
Rot. Bonds2

About 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole

3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole (PubChem CID 82876103) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole
PubChem CID82876103
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole
SMILESCn1ccc(CC2CCCCCC2Cl)n1
InChIInChI=1S/C12H19ClN2/c1-15-8-7-11(14-15)9-10-5-3-2-4-6-12(10)13/h7-8,10,12H,2-6,9H2,1H3
InChIKeyFHWHWYSDKMOVIP-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-[2-[(1-methylpyrazol-3-yl)methyl]cycloheptyl]methanamine
CID 82882248
3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole
CID 64778257
2-methyl-3-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 82870749
2-[(1-methylpyrazol-3-yl)methyl]cyclopentan-1-one
CID 82869773
3-chloro-4-methyl-1-[(1-methylpyrazol-3-yl)methyl]piperidine
CID 102960205
1-cyclooctyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 82876973
2-[(2-chlorocycloheptyl)methyl]-1-propylimidazole
CID 79762031
2-[(1-propan-2-ylpyrazol-3-yl)methyl]cycloheptan-1-ol
CID 64772657
3-[(1-methylpyrazol-3-yl)methyl]piperidin-2-one
CID 104679143
3-[(4-bromo-5,5-dimethyloxolan-3-yl)methyl]-1-methylpyrazole
CID 130961608
[1-cyclohexyl-2-(1-methylpyrazol-3-yl)ethyl]hydrazine
CID 105201792
3-[(2-bromocycloheptyl)methyl]-1-cyclopentylpyrazole
CID 64778454

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole?
The IUPAC name of 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole (CID 82876103) is 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole.
What is the SMILES notation for 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole?
The canonical SMILES for 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole is Cn1ccc(CC2CCCCCC2Cl)n1.
What is the InChIKey of 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole?
The InChIKey is FHWHWYSDKMOVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-15-8-7-11(14-15)9-10-5-3-2-4-6-12(10)13/h7-8,10,12H,2-6,9H2,1H3.
What are the key properties of 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole?
3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole has a molecular weight of 226.75 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole is sourced from PubChem (CID 82876103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).