3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole

C13H21ClN2 — CID 64801732

IUPAC3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CC2CCCC(Cl)C2)n1
InChIInChI=1S/C13H21ClN2/c1-10(2)16-7-6-13(15-16)9-11-4-3-5-12(14)8-11/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyCDVRFLXFUQOJGA-UHFFFAOYSA-N
MW240.78 g/mol
LogP3.80
Rot. Bonds3

About 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole

3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole (PubChem CID 64801732) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole
PubChem CID64801732
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC Name3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole
SMILESCC(C)n1ccc(CC2CCCC(Cl)C2)n1
InChIInChI=1S/C13H21ClN2/c1-10(2)16-7-6-13(15-16)9-11-4-3-5-12(14)8-11/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyCDVRFLXFUQOJGA-UHFFFAOYSA-N
XLogP3.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 53.80
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-ethyl-3-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-amine
CID 64801340
3-[(1-propan-2-ylpyrazol-3-yl)methyl]-N-propylcycloheptan-1-amine
CID 64801922
3-[(3-bromocyclohexyl)methyl]-1-butan-2-ylpyrazole
CID 64778951
N-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methyl]piperidine-2-carboxamide
CID 106779584
3-[(3-bromocycloheptyl)methyl]-1-butan-2-ylpyrazole
CID 64778953
2-[(1-propan-2-ylpyrazol-3-yl)methyl]cycloheptan-1-ol
CID 64772657
1-(3-aminocyclohexyl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116568846
N-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclobutanamine
CID 64771100
4-ethyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 81020642
2-methyl-N-[[2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclopentyl]methyl]propan-1-amine
CID 81028346
2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6-(trifluoromethyl)piperidine
CID 106779580
8-[(1-propan-2-ylpyrazol-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 64771332

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole?
The IUPAC name of 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole (CID 64801732) is 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole?
The canonical SMILES for 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole is CC(C)n1ccc(CC2CCCC(Cl)C2)n1.
What is the InChIKey of 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole?
The InChIKey is CDVRFLXFUQOJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-10(2)16-7-6-13(15-16)9-11-4-3-5-12(14)8-11/h6-7,10-12H,3-5,8-9H2,1-2H3.
What are the key properties of 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole?
3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole has a molecular weight of 240.78 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorocyclohexyl)methyl]-1-propan-2-ylpyrazole is sourced from PubChem (CID 64801732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).