3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole

C17H27ClN2 — CID 64778257

IUPAC3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole
SMILESCC1CCC(Cl)C(Cc2ccn(C3CCCCC3)n2)C1
InChIInChI=1S/C17H27ClN2/c1-13-7-8-17(18)14(11-13)12-15-9-10-20(19-15)16-5-3-2-4-6-16/h9-10,13-14,16-17H,2-8,11-12H2,1H3
InChIKeyDWFNPNBZDSLVAS-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.97
Rot. Bonds3

About 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole

3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole (PubChem CID 64778257) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole.

Molecular Properties

Compound Name3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole
PubChem CID64778257
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole
SMILESCC1CCC(Cl)C(Cc2ccn(C3CCCCC3)n2)C1
InChIInChI=1S/C17H27ClN2/c1-13-7-8-17(18)14(11-13)12-15-9-10-20(19-15)16-5-3-2-4-6-16/h9-10,13-14,16-17H,2-8,11-12H2,1H3
InChIKeyDWFNPNBZDSLVAS-UHFFFAOYSA-N
XLogP4.97
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.97
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

[2-[(1-cyclohexylpyrazol-3-yl)methyl]-4-methylcyclohexyl]methanamine
CID 81011678
3-[(2-bromocycloheptyl)methyl]-1-cyclopentylpyrazole
CID 64778454
1-cyclohexyl-3-ethylpyrazole
CID 66014335
4-[(1-cyclohexylpyrazol-3-yl)methyl]thiolan-3-ol
CID 83190390
4-[(1-cyclohexylpyrazol-3-yl)methyl]thiolan-3-amine
CID 83195968
N-[[2-[(1-cyclopentylpyrazol-3-yl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017300
N-[(1-cyclopentylpyrazol-3-yl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 64799940
3-[(1-cyclopentylpyrazol-3-yl)methyl]-2-methyl-N-propylcyclopentan-1-amine
CID 64910526
3-(2-chloroethyl)-1-cyclohexylpyrazole
CID 130480552
4-[(1-cyclohexylpyrazol-3-yl)methyl]-N-methylthiolan-3-amine
CID 83196608
3-[(2-chlorocycloheptyl)methyl]-1-methylpyrazole
CID 82876103
3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole
CID 64777285

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole?
The IUPAC name of 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole (CID 64778257) is 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole.
What is the SMILES notation for 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole?
The canonical SMILES for 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole is CC1CCC(Cl)C(Cc2ccn(C3CCCCC3)n2)C1.
What is the InChIKey of 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole?
The InChIKey is DWFNPNBZDSLVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-13-7-8-17(18)14(11-13)12-15-9-10-20(19-15)16-5-3-2-4-6-16/h9-10,13-14,16-17H,2-8,11-12H2,1H3.
What are the key properties of 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole?
3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole has a molecular weight of 294.87 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole is sourced from PubChem (CID 64778257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).