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

C14H21BrN2O3 — CID 114642722

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1(OC)CCCCC1
InChIInChI=1S/C14H21BrN2O3/c1-19-9-8-17-12(11(15)10-16-17)13(18)14(20-2)6-4-3-5-7-14/h10H,3-9H2,1-2H3
InChIKeyJWIQGOKYIQEJKQ-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.82
Rot. Bonds6

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone (PubChem CID 114642722) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
PubChem CID114642722
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1(OC)CCCCC1
InChIInChI=1S/C14H21BrN2O3/c1-19-9-8-17-12(11(15)10-16-17)13(18)14(20-2)6-4-3-5-7-14/h10H,3-9H2,1-2H3
InChIKeyJWIQGOKYIQEJKQ-UHFFFAOYSA-N
XLogP2.82
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclopentyl)methanone
CID 114642409
[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-cycloheptylethanone
CID 115805876
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycycloheptyl)methanol
CID 114645923
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
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(3-bromo-2-methylphenyl)methanone
CID 115806110
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-methylthiadiazol-5-yl)methanone
CID 105131103
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
(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-methoxycyclohexyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone (CID 114642722) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone is COCCn1ncc(Br)c1C(=O)C1(OC)CCCCC1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone?
The InChIKey is JWIQGOKYIQEJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-19-9-8-17-12(11(15)10-16-17)13(18)14(20-2)6-4-3-5-7-14/h10H,3-9H2,1-2H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1-methoxycyclohexyl)methanone has a molecular weight of 345.24 g/mol, XLogP of 2.82, 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-methoxycyclohexyl)methanone is sourced from PubChem (CID 114642722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).