methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate

C19H24BrN3O3 — CID 146485316

IUPACmethyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCC2CCC(Oc3ncccc3C)CC2)cc1Br
InChIInChI=1S/C19H24BrN3O3/c1-13-4-3-10-21-18(13)26-15-7-5-14(6-8-15)9-11-23-12-16(20)17(22-23)19(24)25-2/h3-4,10,12,14-15H,5-9,11H2,1-2H3
InChIKeyLPSOMKNMRGHBST-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.16
Rot. Bonds6

About methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate

methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate (PubChem CID 146485316) has the molecular formula C19H24BrN3O3 and a molecular weight of 422.32 g/mol. Its IUPAC name is methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate
PubChem CID146485316
Molecular FormulaC19H24BrN3O3
Molecular Weight422.32 g/mol
Exact Mass421.10
IUPAC Namemethyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CCC2CCC(Oc3ncccc3C)CC2)cc1Br
InChIInChI=1S/C19H24BrN3O3/c1-13-4-3-10-21-18(13)26-15-7-5-14(6-8-15)9-11-23-12-16(20)17(22-23)19(24)25-2/h3-4,10,12,14-15H,5-9,11H2,1-2H3
InChIKeyLPSOMKNMRGHBST-UHFFFAOYSA-N
XLogP4.16
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate with MolForge

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Related Compounds

N-[1-[4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carbonyl]piperidin-4-yl]acetamide
CID 146485258
N-[1-[(methylidene-λ4-sulfanylidene)-[1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl]methyl]piperidin-4-yl]acetamide
CID 146553186
[4-[(3-methyl-2-pyridinyl)oxy]piperidin-1-yl]-(4-methyl-1H-pyrrol-3-yl)methanone
CID 122153292
3-bromo-2-(4-methylcyclohexyl)oxypyridine
CID 61373555
methyl 4-[(3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]sulfonylbenzoate
CID 129417585
ethane;methyl 3-methylpyridine-2-carboxylate
CID 166536861
2-chloro-1-[3-[(3-methyl-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octan-8-yl]ethanone
CID 146404964
4-[4-[(3-methyl-2-pyridinyl)oxy]piperidine-1-carbonyl]benzamide
CID 122143623
ethyl 2-(2-cyclopropyloxy-3-pyridinyl)acetate
CID 174212115
[4-[(3-bromo-2-pyridinyl)oxy]piperidin-1-yl]-cyclopropylmethanone
CID 71799453
methyl 4-amino-1-[(2-methoxy-3-pyridinyl)methyl]pyrazole-3-carboxylate
CID 107344753
3-bromo-N-[2-(1-methylpiperidin-4-yl)ethyl]pyridine-2-carboxamide
CID 107519431

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate (CID 146485316) is methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate is COC(=O)c1nn(CCC2CCC(Oc3ncccc3C)CC2)cc1Br.
What is the InChIKey of methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate?
The InChIKey is LPSOMKNMRGHBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O3/c1-13-4-3-10-21-18(13)26-15-7-5-14(6-8-15)9-11-23-12-16(20)17(22-23)19(24)25-2/h3-4,10,12,14-15H,5-9,11H2,1-2H3.
What are the key properties of methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate?
methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-1-[2-[4-[(3-methyl-2-pyridinyl)oxy]cyclohexyl]ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 146485316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).