5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole

C13H21BrN2O — CID 114665739

IUPAC5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole
SMILESCOc1cnn(C(C)C)c1C1(C)CCC(Br)C1
InChIInChI=1S/C13H21BrN2O/c1-9(2)16-12(11(17-4)8-15-16)13(3)6-5-10(14)7-13/h8-10H,5-7H2,1-4H3
InChIKeyVYIXHNSVEXVJQH-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.68
Rot. Bonds3

About 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole

5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole (PubChem CID 114665739) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole
PubChem CID114665739
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole
SMILESCOc1cnn(C(C)C)c1C1(C)CCC(Br)C1
InChIInChI=1S/C13H21BrN2O/c1-9(2)16-12(11(17-4)8-15-16)13(3)6-5-10(14)7-13/h8-10H,5-7H2,1-4H3
InChIKeyVYIXHNSVEXVJQH-UHFFFAOYSA-N
XLogP3.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-methyl-N-propylcyclopentan-1-amine
CID 114664853
(4-methoxy-1-propan-2-ylpyrazol-5-yl)-(1-methylcyclopropyl)methanamine
CID 114658533
4-hydroxy-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-one
CID 114636426
2-tert-butyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)cyclohexan-1-ol
CID 114633215
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3,5,6,7,8,8a-hexahydro-2H-indolizin-1-ol
CID 114637834
2-ethyl-4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-methyloxan-4-ol
CID 114635866
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 105048369
2-cyclopropyl-2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 114661294
4-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-1-propylpiperidin-4-ol
CID 114633692
(3,3-difluorocyclopentyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanone
CID 114215584
2-cyclopropyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)propan-1-ol
CID 115837387
4-methoxy-5-methyl-1-propan-2-ylpyrazole
CID 149332345

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole?
The IUPAC name of 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole (CID 114665739) is 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole.
What is the SMILES notation for 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole?
The canonical SMILES for 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole is COc1cnn(C(C)C)c1C1(C)CCC(Br)C1.
What is the InChIKey of 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole?
The InChIKey is VYIXHNSVEXVJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-9(2)16-12(11(17-4)8-15-16)13(3)6-5-10(14)7-13/h8-10H,5-7H2,1-4H3.
What are the key properties of 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole?
5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole has a molecular weight of 301.23 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-1-methylcyclopentyl)-4-methoxy-1-propan-2-ylpyrazole is sourced from PubChem (CID 114665739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).