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

C16H25BrN2O2 — CID 114640744

IUPAC[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1CCC(C(C)C)CC1
InChIInChI=1S/C16H25BrN2O2/c1-11(2)12-4-6-13(7-5-12)16(20)15-14(17)10-18-19(15)8-9-21-3/h10-13H,4-9H2,1-3H3
InChIKeyXDBWYPSZHQJFPX-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.94
Rot. Bonds6

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

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone (PubChem CID 114640744) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone.

Molecular Properties

Compound Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
PubChem CID114640744
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Name[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone
SMILESCOCCn1ncc(Br)c1C(=O)C1CCC(C(C)C)CC1
InChIInChI=1S/C16H25BrN2O2/c1-11(2)12-4-6-13(7-5-12)16(20)15-14(17)10-18-19(15)8-9-21-3/h10-13H,4-9H2,1-3H3
InChIKeyXDBWYPSZHQJFPX-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-ethylcyclohexyl)methanone
CID 114640693
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-hydroxyethanone
CID 103455751
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cyclopropyl-2-methoxyethanone
CID 114642587
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-2-yl)methanone
CID 114640827
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]propan-1-one
CID 114668272
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanamine
CID 114655524
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dimethylpiperazin-2-yl)methanone
CID 114641450
3-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]butan-1-one
CID 114668511
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-cycloheptylethanone
CID 115805876
(4-bromo-1-propan-2-ylpyrazol-5-yl)-cyclopropylmethanone
CID 114639277
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2,3-dihydro-1H-inden-1-yl)methanone
CID 114640839
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylpropan-1-one
CID 114639308

Frequently Asked Questions

What is the IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone?
The IUPAC name of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone (CID 114640744) is [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone.
What is the SMILES notation for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone?
The canonical SMILES for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone is COCCn1ncc(Br)c1C(=O)C1CCC(C(C)C)CC1.
What is the InChIKey of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone?
The InChIKey is XDBWYPSZHQJFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-11(2)12-4-6-13(7-5-12)16(20)15-14(17)10-18-19(15)8-9-21-3/h10-13H,4-9H2,1-3H3.
What are the key properties of [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone?
[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone has a molecular weight of 357.29 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(4-propan-2-ylcyclohexyl)methanone is sourced from PubChem (CID 114640744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).