[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone

C13H19BrN2O3 — CID 114642409

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1(OC)CCCC1
InChIInChI=1S/C13H19BrN2O3/c1-18-8-7-16-11(10(14)9-15-16)12(17)13(19-2)5-3-4-6-13/h9H,3-8H2,1-2H3
InChIKeyROAVTDWUSGDRKE-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.43
Rot. Bonds6

About [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone (PubChem CID 114642409) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone
PubChem CID114642409
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1(OC)CCCC1
InChIInChI=1S/C13H19BrN2O3/c1-18-8-7-16-11(10(14)9-15-16)12(17)13(19-2)5-3-4-6-13/h9H,3-8H2,1-2H3
InChIKeyROAVTDWUSGDRKE-UHFFFAOYSA-N
XLogP2.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
CID 114642722
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methylcyclopropyl)methanone
CID 114641724
(1-amino-3-methylcyclohexyl)-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]methanone
CID 114669651
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
CID 105131103
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycycloheptyl)methanol
CID 114645923
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
(4-bromo-1-methylpyrazol-5-yl)-(1-methoxy-4,4-dimethylcyclohexyl)methanone
CID 114642817

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone (CID 114642409) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone is COCCn1ncc(Br)c1C(=O)C1(OC)CCCC1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone?
The InChIKey is ROAVTDWUSGDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-18-8-7-16-11(10(14)9-15-16)12(17)13(19-2)5-3-4-6-13/h9H,3-8H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone has a molecular weight of 331.21 g/mol, XLogP of 2.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone is sourced from PubChem (CID 114642409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).