3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole

C18H29BrN2 — CID 64777285

IUPAC3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole
SMILESCC(C)C1CCC(Br)C(Cc2ccn(C3CCCC3)n2)C1
InChIInChI=1S/C18H29BrN2/c1-13(2)14-7-8-18(19)15(11-14)12-16-9-10-21(20-16)17-5-3-4-6-17/h9-10,13-15,17-18H,3-8,11-12H2,1-2H3
InChIKeyIBNNDKMWRUQTGF-UHFFFAOYSA-N
MW353.35 g/mol
LogP5.38
Rot. Bonds4

About 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole

3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole (PubChem CID 64777285) has the molecular formula C18H29BrN2 and a molecular weight of 353.35 g/mol. Its IUPAC name is 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole.

Molecular Properties

Compound Name3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole
PubChem CID64777285
Molecular FormulaC18H29BrN2
Molecular Weight353.35 g/mol
Exact Mass352.15
IUPAC Name3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole
SMILESCC(C)C1CCC(Br)C(Cc2ccn(C3CCCC3)n2)C1
InChIInChI=1S/C18H29BrN2/c1-13(2)14-7-8-18(19)15(11-14)12-16-9-10-21(20-16)17-5-3-4-6-17/h9-10,13-15,17-18H,3-8,11-12H2,1-2H3
InChIKeyIBNNDKMWRUQTGF-UHFFFAOYSA-N
XLogP5.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 55.38
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

3-[(2-bromocycloheptyl)methyl]-1-cyclopentylpyrazole
CID 64778454
3-[(2-chloro-5-methylcyclohexyl)methyl]-1-cyclohexylpyrazole
CID 64778257
3-(2-chloropropyl)-1-cyclopentylpyrazole
CID 130480485
[2-[(1-cyclohexylpyrazol-3-yl)methyl]-4-methylcyclohexyl]methanamine
CID 81011678
1-cyclohexyl-3-ethylpyrazole
CID 66014335
3-(4-bromo-2-methylpentyl)-1-cyclohexylpyrazole
CID 64778967
[4-propan-2-yl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexyl]methanamine
CID 81011938
1-(1-cyclopentylpyrazol-3-yl)butan-2-amine
CID 64785877
1-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propan-2-amine
CID 81190022
5-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1,3-thiazole
CID 112643860
4-[(1-cyclohexylpyrazol-3-yl)methyl]thiolan-3-ol
CID 83190390
4-[(1-cyclohexylpyrazol-3-yl)methyl]thiolan-3-amine
CID 83195968

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole?
The IUPAC name of 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole (CID 64777285) is 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole.
What is the SMILES notation for 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole?
The canonical SMILES for 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole is CC(C)C1CCC(Br)C(Cc2ccn(C3CCCC3)n2)C1.
What is the InChIKey of 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole?
The InChIKey is IBNNDKMWRUQTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2/c1-13(2)14-7-8-18(19)15(11-14)12-16-9-10-21(20-16)17-5-3-4-6-17/h9-10,13-15,17-18H,3-8,11-12H2,1-2H3.
What are the key properties of 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole?
3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole has a molecular weight of 353.35 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-propan-2-ylcyclohexyl)methyl]-1-cyclopentylpyrazole is sourced from PubChem (CID 64777285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).